Chemical ID: 7035006

CCOc1cccc(c1)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc(cc4)Cl
Chemical ID:
7035006
Name [?]:
4-(4-chlorobenzoyl)-5-(3-ethoxyphenyl)-3-hydroxy-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cccc(c1)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C25H21ClN2O4/c1-2-32-20-5-3-4-18(14-20)22-21(23(29)17-6-8-19(26)9-7-17)24(30)25(31)28(22)15-16-10-12-27-13-11-16/h3-14,22,30H,2,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,6,7,5,27,31,28,30,18,22,19,21,9,16,17,26,8,29,4,11,10,24,12,13,32,20,15,25,23,14,3/E:(6,7)(8,9)(10,11)(12,13)/rA:32cCCOCCCCCCCCCCONCCCCNCCOCOCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;d11;s12;d13;s10s13;s15;s16;s17;d18;s19;d20;d17s21;s12;s11;d24;s24;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H21ClN2O4
All Atoms:53
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:11.1745
Area:675.802
Solvation:-5.72051
Coulombic:-55.895
Bond Count [?]
All:35
Single:23
Double:12
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:448.898
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.62
LogP (Chemaxon):2.66

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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