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Chemical ID: 7015885
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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