Chemical ID: 7033897

CCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(cc4)OCC
Chemical ID:
7033897
Name [?]:
5-(4-butoxy-3-ethoxy-phenyl)-4-(4-ethoxybenzoyl)-3-hydroxy-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(cc4)OCC
InChi [?]:
InChI=1/C31H34N2O6/c1-4-7-17-39-25-15-12-23(18-26(25)38-6-3)28-27(29(34)22-10-13-24(14-11-22)37-5-2)30(35)31(36)33(28)20-21-9-8-16-32-19-21/h8-16,18-19,28,35H,4-7,17,20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,39,14,2,38,13,3,24,23,32,36,8,33,35,7,25,4,10,27,21,22,31,9,34,6,11,16,15,29,17,18,26,20,30,28,19,37,12,5/E:(10,11)(13,14)/rA:39cCCCCOCCCCCCOCCCCCCONCCCCCNCOCOCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s13;s9;s15;d16;s17;d18;s15s18;s20;s21;s22;d23;s24;d25;d22s26;s17;s16;d29;s29;s31;d32;s33;d34;d31s35;s34;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H34N2O6
All Atoms:73
Heavy Atoms:39
Chiral Atoms:1
ZAP Information [?]
Total:11.335
Area:817.464
Solvation:-9.10159
Coulombic:-69.3314
Bond Count [?]
All:42
Single:30
Double:12
Rotors:13
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:530.612
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:5.33
LogP (Chemaxon):3.27

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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