Chemical ID: 7033593

CCCCOc1cccc(c1)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc(cc3)OCC
Chemical ID:
7033593
Name [?]:
5-(3-butoxyphenyl)-4-(4-ethoxybenzoyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc(cc3)OCC
InChi [?]:
InChI=1/C27H33NO6/c1-4-6-17-34-22-10-7-9-20(18-22)24-23(26(30)27(31)28(24)15-8-16-32-3)25(29)19-11-13-21(14-12-19)33-5-2/h7,9-14,18,24,30H,4-6,8,15-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,34,22,2,33,3,8,19,9,7,27,31,28,30,18,20,4,11,26,10,29,6,13,12,24,14,15,17,25,23,16,21,32,5/E:(11,12)(13,14)/rA:34cCCCCOCCCCCCCCCCONCCCOCOCOCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;d13;s14;d15;s12s15;s17;s18;s19;s20;s21;s14;s13;d24;s24;s26;d27;s28;d29;d26s30;s29;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H33NO6
All Atoms:67
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:11.5047
Area:764.431
Solvation:-7.60612
Coulombic:-66.0588
Bond Count [?]
All:36
Single:27
Double:9
Rotors:13
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:467.554
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:4.97
LogP (Chemaxon):3.16

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue