Chemical ID: 6431836

CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)O)Cc4ccncc4)O
Chemical ID:
6431836
Name [?]:
4-(3-butoxybenzoyl)-3-hydroxy-5-(3-hydroxyphenyl)-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)O)Cc4ccncc4)O
InChi [?]:
InChI=1/C27H26N2O5/c1-2-3-14-34-22-9-5-7-20(16-22)25(31)23-24(19-6-4-8-21(30)15-19)29(27(33)26(23)32)17-18-10-12-28-13-11-18/h4-13,15-16,24,30,32H,2-3,14,17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,22,8,21,9,23,7,29,33,30,32,4,25,11,27,28,20,10,24,6,14,19,12,15,16,31,18,26,13,34,17,5/E:(10,11)(12,13)/rA:34cCCCCOCCCCCCCOCCCONCCCCCCCOCCCCNCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s24;s18;s27;s28;d29;s30;d31;d28s32;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H26N2O5
All Atoms:34
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:10.8576
Area:711.56
Solvation:-6.93142
Coulombic:-71.1204
Bond Count [?]
All:37
Single:25
Double:12
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:458.506
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:4.52
LogP (Chemaxon):2.79

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Descriptor Annotations

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