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Chemical ID: 7033854

CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OCC)OCc4ccccc4)CCOC)O

Chemical ID:

7033854

Name [?]:

5-(4-benzyloxy-3-ethoxy-phenyl)-4-(4-ethoxybenzoyl)-3-hydroxy-1-(2-methoxyethyl)-5H-pyrrol-2-one

SMILES [?]:

CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OCC)OCc4ccccc4)CCOC)O

InChi [?]:

InChI=1/C31H33NO7/c1-4-37-24-14-11-22(12-15-24)29(33)27-28(32(17-18-36-3)31(35)30(27)34)23-13-16-25(26(19-23)38-5-2)39-20-21-9-7-6-8-10-21/h6-16,19,28,34H,4-5,17-18,20H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,26,38,2,25,32,31,33,30,34,6,8,19,5,9,20,35,36,23,28,29,7,18,4,21,22,12,17,10,13,14,16,11,39,15,37,3,24,27/E:(7,8)(9,10)(11,12)(14,15)/rA:39cCCOCCCCCCCOCCCONCCCCCCCOCCOCCCCCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s25;s21;s27;s28;s29;d30;s31;d32;d29s33;s16;s35;s36;s37;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	10.7919
Area:	811.32
Solvation:	-9.49112
Coulombic:	-73.8594

Bond Count [?]

All:	42
Single:	30
Double:	12
Rotors:	13
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	531.596
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.04
LogP (Chemaxon):	3.76

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