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Chemical ID: 4402141

COCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Cl)c3ccc(cc3)OCC=C

Chemical ID:

4402141

Name [?]:

5-(4-allyloxyphenyl)-4-(4-chlorobenzoyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one

SMILES [?]:

COCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Cl)c3ccc(cc3)OCC=C

InChi [?]:

InChI=1/C24H24ClNO5/c1-3-14-31-19-11-7-16(8-12-19)21-20(22(27)17-5-9-18(25)10-6-17)23(28)24(29)26(21)13-4-15-30-2/h3,5-12,21,28H,1,4,13-15H2,2H3

InChi Info:

AuxInfo=1/0/N:31,1,30,4,16,20,23,27,17,19,24,26,5,29,3,22,15,18,25,8,7,13,9,10,21,6,14,12,11,2,28/E:(5,6)(7,8)(9,10)(11,12)/rA:31cCOCCCNCCCCOOCOCCCCCCClCCCCCCOCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s18;s7;s22;d23;s24;d25;d22s26;s25;s28;s29;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₄ClNO₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	10.2903
Area:	691.371
Solvation:	-6.99397
Coulombic:	-60.1166

Bond Count [?]

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

Chemical Properties

Molecular Weight:	441.904
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.52
LogP (Chemaxon):	3.12

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