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Chemical ID: 7015423

CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)(C)C)CCN(C)C)O

Chemical ID:

7015423

Name [?]:

1-(2-dimethylaminoethyl)-4-(3-ethoxybenzoyl)-3-hydroxy-5-(4-tert-butylphenyl)-5H-pyrrol-2-one

SMILES [?]:

CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)(C)C)CCN(C)C)O

InChi [?]:

InChI=1/C27H34N2O4/c1-7-33-21-10-8-9-19(17-21)24(30)22-23(18-11-13-20(14-12-18)27(2,3)4)29(16-15-28(5)6)26(32)25(22)31/h8-14,17,23,31H,7,15-16H2,1-6H3

InChi Info:

AuxInfo=1/0/N:1,25,26,27,31,32,2,6,7,5,19,23,20,22,29,28,9,18,8,21,4,12,17,10,13,14,24,30,16,11,33,15,3/E:(2,3,4)(5,6)(11,12)(13,14)/rA:33cCCOCCCCCCCOCCCONCCCCCCCCCCCCCNCCO/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;s24;s16;s28;s29;s30;s30;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₄N₂O₄
All Atoms:	67
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	12.5615
Area:	718.114
Solvation:	-5.39137
Coulombic:	-56.7797

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	450.57
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.21
LogP (Chemaxon):	1.54

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value