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Chemical ID: 7033820

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

Chemical ID:

7033820

Name [?]:

5-(4-allyloxy-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)OCC=C)CCOC)O

InChi [?]:

InChI=1/C27H31NO7/c1-5-15-35-21-13-10-19(17-22(21)34-7-3)24-23(26(30)27(31)28(24)14-16-32-4)25(29)18-8-11-20(12-9-18)33-6-2/h5,8-13,17,24,30H,1,6-7,14-16H2,2-4H3

InChi Info:

AuxInfo=1/0/N:30,1,26,34,29,2,25,6,8,19,5,9,20,31,28,32,23,7,18,4,21,22,12,17,10,13,14,16,11,35,15,33,3,24,27/E:(8,9)(11,12)/rA:35cCCOCCCCCCCOCCCONCCCCCCCOCCOCCCCCOCO/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;d29;s16;s31;s32;s33;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₁NO₇
All Atoms:	66
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	9.59713
Area:	748.126
Solvation:	-9.10602
Coulombic:	-73.7667

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	13
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	481.538
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.95
LogP (Chemaxon):	2.73

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