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Chemical ID: 7036027

CCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3ccccc3)O)C(=O)c4ccc(cc4)OC

Chemical ID:

7036027

Name [?]:

1-benzyl-5-(3,4-diethoxyphenyl)-3-hydroxy-4-(4-methoxybenzoyl)-5H-pyrrol-2-one

SMILES [?]:

CCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3ccccc3)O)C(=O)c4ccc(cc4)OC

InChi [?]:

InChI=1/C29H29NO6/c1-4-35-23-16-13-21(17-24(23)36-5-2)26-25(27(31)20-11-14-22(34-3)15-12-20)28(32)29(33)30(26)18-19-9-7-6-8-10-19/h6-17,26,32H,4-5,18H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,12,36,2,11,23,22,24,21,25,30,34,6,31,33,5,8,19,20,29,7,32,4,9,14,13,27,15,16,18,28,26,17,35,3,10/E:(7,8)(9,10)(11,12)(14,15)/rA:36cCCOCCCCCCOCCCCCCONCCCCCCCOCOCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;d14;s15;d16;s13s16;s18;s19;s20;d21;s22;d23;d20s24;s15;s14;d27;s27;s29;d30;s31;d32;d29s33;s32;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₉NO₆
All Atoms:	65
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	9.94799
Area:	738.871
Solvation:	-8.52379
Coulombic:	-65.5658

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	487.544
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.23
LogP (Chemaxon):	3.93

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