Chemical ID: 7034521

CCCCOc1cccc(c1)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccccc4
Chemical ID:
7034521
Name [?]:
4-benzoyl-5-(3-butoxyphenyl)-3-hydroxy-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccccc4
InChi [?]:
InChI=1/C27H26N2O4/c1-2-3-15-33-22-13-7-12-21(16-22)24-23(25(30)20-10-5-4-6-11-20)26(31)27(32)29(24)18-19-9-8-14-28-17-19/h4-14,16-17,24,31H,2-3,15,18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,31,30,32,8,21,20,29,33,9,7,22,4,11,24,18,19,28,10,6,13,12,26,14,15,23,17,27,25,16,5/E:(5,6)(10,11)/rA:33cCCCCOCCCCCCCCCCONCCCCCNCOCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;d13;s14;d15;s12s15;s17;s18;s19;d20;s21;d22;d19s23;s14;s13;d26;s26;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H26N2O4
All Atoms:59
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:11.8716
Area:696.86
Solvation:-5.54987
Coulombic:-57.0192
Bond Count [?]
All:36
Single:24
Double:12
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:442.506
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.92
LogP (Chemaxon):3.17

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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