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Chemical ID: 4127393

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

Chemical ID:

4127393

Name [?]:

4-(4-allyloxybenzoyl)-5-(3,4-dichlorophenyl)-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)Cl)Cl

InChi [?]:

InChI=1/C23H21Cl2NO5/c1-3-11-31-16-7-4-14(5-8-16)21(27)19-20(15-6-9-17(24)18(25)13-15)26(10-12-30-2)23(29)22(19)28/h3-9,13,20,28H,1,10-12H2,2H3

InChi Info:

AuxInfo=1/0/N:23,1,22,15,19,25,16,18,26,4,21,3,29,14,24,17,27,28,7,6,12,8,9,31,30,5,13,11,10,2,20/E:(4,5)(7,8)/rA:31cCOCCNCCCCOOCOCCCCCCOCCCCCCCCCClCl/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;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁Cl₂NO₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	10.7928
Area:	659.675
Solvation:	-5.69907
Coulombic:	-60.5752

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	462.322
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.78
LogP (Chemaxon):	3.58

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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