Chemical ID: 7015885

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OCC)c3ccc(cc3)C(C)(C)C
Chemical ID:
7015885
Name [?]:
1-(2-diethylaminoethyl)-4-(3-ethoxybenzoyl)-3-hydroxy-5-(4-tert-butylphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OCC)c3ccc(cc3)C(C)(C)C
InChi [?]:
InChI=1/C29H38N2O4/c1-7-30(8-2)17-18-31-25(20-13-15-22(16-14-20)29(4,5)6)24(27(33)28(31)34)26(32)21-11-10-12-23(19-21)35-9-3/h10-16,19,25,33H,7-9,17-18H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,5,25,33,34,35,2,4,24,19,18,20,27,31,28,30,6,7,22,26,17,29,21,10,9,15,11,12,32,3,8,16,14,13,23/E:(1,2)(4,5,6)(7,8)(13,14)(15,16)/rA:35cCCNCCCCNCCCCOOCOCCCCCCOCCCCCCCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s21;s23;s24;s9;s26;d27;s28;d29;d26s30;s29;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H38N2O4
All Atoms:73
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:13.7243
Area:767.636
Solvation:-5.46661
Coulombic:-57.0442
Bond Count [?]
All:37
Single:28
Double:9
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:478.623
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:6.05
LogP (Chemaxon):2.07

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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