Chemical ID: 4127402

COc1cc(ccc1O)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(cc4)OCC=C
Chemical ID:
4127402
Name [?]:
4-(4-allyloxybenzoyl)-3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
COc1cc(ccc1O)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(cc4)OCC=C
InChi [?]:
InChI=1/C27H24N2O6/c1-3-13-35-20-9-6-18(7-10-20)25(31)23-24(19-8-11-21(30)22(14-19)34-2)29(27(33)26(23)32)16-17-5-4-12-28-15-17/h3-12,14-15,24,30,32H,1,13,16H2,2H3
InChi Info:
AuxInfo=1/0/N:35,1,34,19,18,27,31,6,28,30,7,20,33,4,22,16,17,26,5,29,8,3,11,10,24,12,13,21,15,9,25,23,14,2,32/E:(6,7)(9,10)/rA:35cCOCCCCCCOCCCCONCCCCCNCOCOCCCCCCOCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;s10;d11;s12;d13;s10s13;s15;s16;s17;d18;s19;d20;d17s21;s12;s11;d24;s24;s26;d27;s28;d29;d26s30;s29;s32;s33;d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H24N2O6
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:9.26539
Area:712.391
Solvation:-8.54438
Coulombic:-78.825
Bond Count [?]
All:38
Single:25
Double:13
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:472.489
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:3.7
LogP (Chemaxon):2.07

Name Annotations

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Descriptor Annotations

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