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Chemical ID: 7015124

CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CCOC)O

Chemical ID:

7015124

Name [?]:

4-(3-ethoxybenzoyl)-3-hydroxy-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)-5H-pyrrol-2-one

SMILES [?]:

CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CCOC)O

InChi [?]:

InChI=1/C28H27NO6/c1-3-34-22-13-8-10-20(18-22)26(30)24-25(29(15-16-33-2)28(32)27(24)31)19-9-7-14-23(17-19)35-21-11-5-4-6-12-21/h4-14,17-18,25,31H,3,15-16H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,34,2,28,27,29,20,6,19,7,26,30,5,21,31,32,23,9,18,8,25,4,22,12,17,10,13,14,16,11,35,15,33,3,24/E:(5,6)(11,12)/rA:35cCCOCCCCCCCOCCCONCCCCCCCOCCCCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s25;d26;s27;d28;d25s29;s16;s31;s32;s33;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₇NO₆
All Atoms:	62
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	11.1502
Area:	722.332
Solvation:	-6.90809
Coulombic:	-67.3029

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	473.517
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.83
LogP (Chemaxon):	3.58

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