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Chemical ID: 4127400

COCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC=C)c3ccc(c(c3)OC)OC

Chemical ID:

4127400

Name [?]:

4-(4-allyloxybenzoyl)-5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(2-methoxyethyl)-5H-pyrrol-2-one

SMILES [?]:

COCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC=C)c3ccc(c(c3)OC)OC

InChi [?]:

InChI=1/C25H27NO7/c1-5-13-33-18-9-6-16(7-10-18)23(27)21-22(26(12-14-30-2)25(29)24(21)28)17-8-11-19(31-3)20(15-17)32-4/h5-11,15,22,28H,1,12-14H2,2-4H3

InChi Info:

AuxInfo=1/0/N:23,1,33,31,22,15,19,25,16,18,26,4,21,3,29,14,24,17,27,28,7,6,12,8,9,5,13,11,10,2,32,30,20/E:(6,7)(9,10)/rA:33cCOCCNCCCCOOCOCCCCCCOCCCCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s17;s20;s21;d22;s6;s24;d25;s26;d27;d24s28;s28;s30;s27;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₇NO₇
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	7.36346
Area:	669.848
Solvation:	-9.38274
Coulombic:	-72.553

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	453.484
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.1
LogP (Chemaxon):	2.04

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value