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Chemical ID: 4822335

CCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3ccc(cc3)Cl

Chemical ID:

4822335

Name [?]:

1-butyl-5-(4-chlorophenyl)-3-hydroxy-4-(4-methoxybenzoyl)-5H-pyrrol-2-one

SMILES [?]:

CCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C22H22ClNO4/c1-3-4-13-24-19(14-5-9-16(23)10-6-14)18(21(26)22(24)27)20(25)15-7-11-17(28-2)12-8-15/h5-12,19,26H,3-4,13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,2,3,23,27,15,19,24,26,16,18,4,22,14,25,17,7,6,12,8,9,28,5,13,11,10,20/E:(5,6)(7,8)(9,10)(11,12)/rA:28cCCCCNCCCCOOCOCCCCCCOCCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s17;s20;s6;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂ClNO₄
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	10.4929
Area:	614.88
Solvation:	-4.87911
Coulombic:	-51.979

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	399.867
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.09
LogP (Chemaxon):	3.7

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

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

Chemical Mix	Source	External ID	Descriptor	Value