Chemical ID: 7015439

CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)C)CCN(C)C)O
Chemical ID:
7015439
Name [?]:
1-(2-dimethylaminoethyl)-4-(3-ethoxybenzoyl)-3-hydroxy-5-(4-isopropylphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)C)CCN(C)C)O
InChi [?]:
InChI=1/C26H32N2O4/c1-6-32-21-9-7-8-20(16-21)24(29)22-23(19-12-10-18(11-13-19)17(2)3)28(15-14-27(4)5)26(31)25(22)30/h7-13,16-17,23,30H,6,14-15H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,25,26,30,31,2,6,7,5,20,22,19,23,28,27,9,24,21,18,8,4,12,17,10,13,14,29,16,11,32,15,3/E:(2,3)(4,5)(10,11)(12,13)/rA:32cCCOCCCCCCCOCCCONCCCCCCCCCCCCNCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s21;s24;s24;s16;s27;s28;s29;s29;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H32N2O4
All Atoms:64
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:12.2113
Area:704.137
Solvation:-5.39212
Coulombic:-56.5481
Bond Count [?]
All:34
Single:25
Double:9
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:436.543
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.79
LogP (Chemaxon):1.1

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Descriptor Annotations

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