Chemical ID: 7213492

Cc1c(cccc1C(=O)[O-])c2ccc(o2)C=C(C#N)C(=O)Nc3ccc(cc3)Cl
Chemical ID:
7213492
Name [?]:
3-[5-[2-[(4-chlorophenyl)carbamoyl]-2-cyano-vinyl]-2-furyl]-2-methyl-benzoate
SMILES [?]:
Cc1c(cccc1C(=O)[O-])c2ccc(o2)C=C(C#N)C(=O)Nc3ccc(cc3)Cl
InChi [?]:
InChI=1/C22H15ClN2O4/c1-13-18(3-2-4-19(13)22(27)28)20-10-9-17(29-20)11-14(12-24)21(26)25-16-7-5-15(23)6-8-16/h2-11H,1H3,(H,25,26)(H,27,28)/p-1
InChi Info:
AuxInfo=1/1/N:1,5,4,6,25,27,24,28,13,12,16,18,2,17,26,23,14,3,7,11,20,8,29,19,22,21,9,10,15/E:(5,6)(7,8)(27,28)/rA:29nCCCCCCCCOO-CCCCOCCCNCONCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s3;d11;s12;d13;s11s14;s14;w16;s17;t18;s17;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H14ClN2O4-
All Atoms:43
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:-30.8889
Area:624.268
Solvation:-46.4956
Coulombic:-31.8636
Bond Count [?]
All:31
Single:19
Double:11
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:405.81
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.76
LogP (Chemaxon):4.44

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