Chemical ID: 7035976

CC(C)CCOc1cccc(c1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3)OC
Chemical ID:
7035976
Name [?]:
1-(2-dimethylaminoethyl)-3-hydroxy-5-(3-isopentyloxyphenyl)-4-(4-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)CCOc1cccc(c1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C27H34N2O5/c1-18(2)13-16-34-22-8-6-7-20(17-22)24-23(25(30)19-9-11-21(33-5)12-10-19)26(31)27(32)29(24)15-14-28(3)4/h6-12,17-18,24,31H,13-16H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,22,23,34,9,10,8,28,32,29,31,4,20,19,5,12,2,27,11,30,7,14,13,25,15,16,21,18,26,24,17,33,6/E:(1,2)(3,4)(9,10)(11,12)/rA:34cCCCCCOCCCCCCCCCCONCCNCCOCOCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s21;s15;s14;d25;s25;s27;d28;s29;d30;d27s31;s30;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H34N2O5
All Atoms:68
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:12.1382
Area:747.063
Solvation:-6.53842
Coulombic:-63.544
Bond Count [?]
All:36
Single:27
Double:9
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:466.569
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:4.74
LogP (Chemaxon):0.75

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