Chemical ID: 7966242

Cc1ccc2c(c1)c(c(c(=O)o2)c3ccc(cc3)Cl)c4cnn(c4)c5ccc(cc5)Cl
Chemical ID:
7966242
Name [?]:
3-(4-chlorophenyl)-4-[1-(4-chlorophenyl)pyrazol-4-yl]-6-methyl-chromen-2-one
SMILES [?]:
Cc1ccc2c(c1)c(c(c(=O)o2)c3ccc(cc3)Cl)c4cnn(c4)c5ccc(cc5)Cl
InChi [?]:
InChI=1/C25H16Cl2N2O2/c1-15-2-11-22-21(12-15)23(24(25(30)31-22)16-3-5-18(26)6-4-16)17-13-28-29(14-17)20-9-7-19(27)8-10-20/h2-14H,1H3
InChi Info:
AuxInfo=1/0/N:1,3,14,18,15,17,27,29,26,30,4,7,21,24,2,13,20,16,28,25,6,5,8,9,10,19,31,22,23,11,12/E:(3,4)(5,6)(7,8)(9,10)/rA:31nCCCCCCCCCCOOCCCCCCClCCNNCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;d10;s5s10;s9;s13;d14;s15;d16;d13s17;s16;s8;s20;d21;s22;d20s23;s23;s25;d26;s27;d28;d25s29;s28;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6881,-1.2048;.0244,-2.0668,-1.2314;.0401,-2.7847,-.0421;.0369,-2.0926,1.1795;.0228,-.6961,1.1926;.0537,-2.8606,2.4361;.0722,-4.2526,2.3465;.074,-4.8622,1.069;.0897,-6.0775,.9912;.0588,-4.135,-.0581;.0901,-5.082,3.5723;1.1856,-5.0328,4.4351;1.1968,-5.808,5.5761;.1238,-6.6339,5.8658;-.9658,-6.6871,5.013;-.9908,-5.9117,3.8724;.1449,-7.6066,7.3035;.0515,-2.1806,3.7456;1.0715,-1.3491,4.2602;.702,-.9383,5.4427;-.5544,-1.4789,5.7386;-.95,-2.2332,4.6943;-1.2808,-1.2668,6.9184;-2.5196,-1.8701,7.0903;-3.2332,-1.66,8.2539;-2.7146,-.8489,9.2481;-1.4802,-.2464,9.0791;-.7604,-.4577,7.9196;-3.6143,-.5862,10.7093;

Chemical Details

Atom Count
Formula:C7H9FN2
All Atoms:47
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:12.7845
Area:649.359
Solvation:-3.44943
Coulombic:-26.1542
Bond Count [?]
All:51
Single:38
Double:13
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:447.312
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:7.23
LogP (Chemaxon):6.94

Name Annotations

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Descriptor Annotations

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