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Chemical ID: 7017575

CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)O)Cc4ccccc4)O

Chemical ID:

7017575

Name [?]:

1-benzyl-4-(3-butoxybenzoyl)-3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-5H-pyrrol-2-one

SMILES [?]:

CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)O)Cc4ccccc4)O

InChi [?]:

InChI=1/C29H29NO6/c1-3-4-15-36-22-12-8-11-21(16-22)27(32)25-26(20-13-14-23(31)24(17-20)35-2)30(29(34)28(25)33)18-19-9-6-5-7-10-19/h5-14,16-17,26,31,33H,3-4,15,18H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,27,2,3,33,32,34,8,31,35,9,7,21,22,4,11,25,29,30,20,10,6,23,24,14,19,12,15,16,18,28,13,36,17,26,5/E:(6,7)(9,10)/rA:36cCCCCOCCCCCCCOCCCONCCCCCCCOCOCCCCCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23;s18;s29;s30;d31;s32;d33;d30s34;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	10.4671
Area:	743.152
Solvation:	-8.11174
Coulombic:	-74.8511

Bond Count [?]

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

Chemical Properties

Molecular Weight:	487.544
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	5.68
LogP (Chemaxon):	4.42

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value