Chemical ID: 7017610

CCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(CC)CC)O)C(=O)c3cccc(c3)OC
Chemical ID:
7017610
Name [?]:
5-(4-butoxyphenyl)-1-(3-diethylaminopropyl)-3-hydroxy-4-(3-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(CC)CC)O)C(=O)c3cccc(c3)OC
InChi [?]:
InChI=1/C29H38N2O5/c1-5-8-19-36-23-15-13-21(14-16-23)26-25(27(32)22-11-9-12-24(20-22)35-4)28(33)29(34)31(26)18-10-17-30(6-2)7-3/h9,11-16,20,26,33H,5-8,10,17-19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,23,25,36,2,22,24,3,31,19,30,32,8,10,7,11,20,18,4,34,9,29,6,33,13,12,27,14,15,21,17,28,26,16,35,5/E:(2,3)(6,7)(13,14)(15,16)/rA:36cCCCCOCCCCCCCCCCONCCCNCCCCOCOCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;d15;s12s15;s17;s18;s19;s20;s21;s22;s21;s24;s14;s13;d27;s27;s29;d30;s31;d32;d29s33;s33;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H38N2O5
All Atoms:74
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:13.2383
Area:807.34
Solvation:-6.94516
Coulombic:-63.1082
Bond Count [?]
All:38
Single:29
Double:9
Rotors:14
Chiral:0
Rigid Segments:11
Chemical Properties
Molecular Weight:494.622
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:5.44
LogP (Chemaxon):0.71

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