Chemical ID: 4646138

CCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3ccc(c(c3)OC)OC
Chemical ID:
4646138
Name [?]:
1-butyl-5-(3,4-dimethoxyphenyl)-3-hydroxy-4-(4-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C24H27NO6/c1-5-6-13-25-21(16-9-12-18(30-3)19(14-16)31-4)20(23(27)24(25)28)22(26)15-7-10-17(29-2)11-8-15/h7-12,14,21,27H,5-6,13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,21,31,29,2,3,15,19,23,16,18,24,4,27,14,22,17,25,26,7,6,12,8,9,5,13,11,10,20,30,28/E:(7,8)(10,11)/rA:31cCCCCNCCCCOOCOCCCCCCOCCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s17;s20;s6;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H27NO6
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:7.76051
Area:649.445
Solvation:-8.47561
Coulombic:-64.0069
Bond Count [?]
All:33
Single:24
Double:9
Rotors:9
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:425.474
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:4.03
LogP (Chemaxon):2.67

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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