Chemical ID: 7015055

CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)OC)CCCN(C)C)O
Chemical ID:
7015055
Name [?]:
4-(3-butoxybenzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(3-methoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)OC)CCCN(C)C)O
InChi [?]:
InChI=1/C27H34N2O5/c1-5-6-16-34-22-13-8-11-20(18-22)25(30)23-24(19-10-7-12-21(17-19)33-4)29(27(32)26(23)31)15-9-14-28(2)3/h7-8,10-13,17-18,24,31H,5-6,9,14-16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,32,33,27,2,3,22,8,29,21,9,23,7,30,28,4,25,11,20,10,24,6,14,19,12,15,16,31,18,13,34,17,26,5/E:(2,3)/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;s26;s18;s28;s29;s30;s31;s31;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H34N2O5
All Atoms:68
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:12.1338
Area:759.649
Solvation:-6.85745
Coulombic:-62.911
Bond Count [?]
All:36
Single:27
Double:9
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:466.569
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:4.59
LogP (Chemaxon):0.09

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