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Chemical ID: 7017578

CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cc(c(c(c3)OC)OC)OC)Cc4ccccc4)O

Chemical ID:

7017578

Name [?]:

1-benzyl-4-(3-butoxybenzoyl)-3-hydroxy-5-(3,4,5-trimethoxyphenyl)-5H-pyrrol-2-one

SMILES [?]:

CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cc(c(c(c3)OC)OC)OC)Cc4ccccc4)O

InChi [?]:

InChI=1/C31H33NO7/c1-5-6-15-39-23-14-10-13-21(16-23)28(33)26-27(22-17-24(36-2)30(38-4)25(18-22)37-3)32(31(35)29(26)34)19-20-11-8-7-9-12-20/h7-14,16-18,27,34H,5-6,15,19H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,27,31,29,2,3,36,35,37,8,34,38,9,7,4,11,25,21,32,33,10,20,6,24,22,14,19,12,15,23,16,18,13,39,17,26,30,28,5/E:(2,3)(8,9)(11,12)(17,18)(24,25)(36,37)/rA:39cCCCCOCCCCCCCOCCCONCCCCCCCOCOCOCCCCCCCCO/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;s28;s22;s30;s18;s32;s33;d34;s35;d36;d33s37;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₃NO₇
All Atoms:	72
Heavy Atoms:	39
Chiral Atoms:	1

ZAP Information [?]

Total:	9.68577
Area:	795.743
Solvation:	-10.2078
Coulombic:	-72.6608

Bond Count [?]

All:	42
Single:	30
Double:	12
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	531.596
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.52
LogP (Chemaxon):	4.2

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value