4-(3,5-dichloro-4-methylphenyl)benzoic acid;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one

C24H25Cl2F2NO3 — CID 143573700

IUPAC4-(3,5-dichloro-4-methylphenyl)benzoic acid;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one
SMILESCc1c(Cl)cc(-c2ccc(C(=O)O)cc2)cc1Cl.O=C1CCCN1C1CCC(F)(F)CC1
InChIInChI=1S/C14H10Cl2O2.C10H15F2NO/c1-8-12(15)6-11(7-13(8)16)9-2-4-10(5-3-9)14(17)18;11-10(12)5-3-8(4-6-10)13-7-1-2-9(13)14/h2-7H,1H3,(H,17,18);8H,1-7H2
InChIKeyLWTUTOGQUQUADC-UHFFFAOYSA-N
MW484.37 g/mol
LogP6.85
Rot. Bonds3

About 4-(3,5-dichloro-4-methylphenyl)benzoic acid;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one

4-(3,5-dichloro-4-methylphenyl)benzoic acid;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one (PubChem CID 143573700) has the molecular formula C24H25Cl2F2NO3 and a molecular weight of 484.37 g/mol. Its IUPAC name is 4-(3,5-dichloro-4-methylphenyl)benzoic acid;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(3,5-dichloro-4-methylphenyl)benzoic acid;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one
PubChem CID143573700
Molecular FormulaC24H25Cl2F2NO3
Molecular Weight484.37 g/mol
Exact Mass483.12
IUPAC Name4-(3,5-dichloro-4-methylphenyl)benzoic acid;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one
SMILESCc1c(Cl)cc(-c2ccc(C(=O)O)cc2)cc1Cl.O=C1CCCN1C1CCC(F)(F)CC1
InChIInChI=1S/C14H10Cl2O2.C10H15F2NO/c1-8-12(15)6-11(7-13(8)16)9-2-4-10(5-3-9)14(17)18;11-10(12)5-3-8(4-6-10)13-7-1-2-9(13)14/h2-7H,1H3,(H,17,18);8H,1-7H2
InChIKeyLWTUTOGQUQUADC-UHFFFAOYSA-N
XLogP6.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.37
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(3,5-dichloro-4-methylphenyl)benzoic acid;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one with MolForge

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Related Compounds

4-[2-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 44455046
4-(3-(2-(4-(3-Chlorophenyl)-3-hydroxybutyl)-5-oxopyrrolidin-1-yl)propyl)benzoic acid
CID 11339406
US9540357, example 16
CID 124170687
US9540357, example 34
CID 124170712
US9540357, example 36
CID 124170700
US9540357, example 22
CID 124170668
US9540357, example 13
CID 124170698
4-[2-[(2R)-2-[(E,3S)-4-(3-chloro-4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10048415
4-[2-[(4R)-4-[(E,3R)-4-(3,5-dichlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid
CID 15986780
rac-4-[(2S,3S,4S)-2-(3-chloro-2-fluoro-phenyl)-3-(4-chloro-2-fluoro-phenyl)-3-cyano-4-(2,2-dimethyl-propyl)-pyrrolidine-1-carbonyl]-benzoic acid
CID 51354451
4-[(E)-3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzoic acid
CID 51355014
(3R)-3-[[4-(4-acetylphenyl)-2,6-dichlorophenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one
CID 57613428

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-4-methylphenyl)benzoic acid;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one?
The IUPAC name of 4-(3,5-dichloro-4-methylphenyl)benzoic acid;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one (CID 143573700) is 4-(3,5-dichloro-4-methylphenyl)benzoic acid;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(3,5-dichloro-4-methylphenyl)benzoic acid;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one?
The canonical SMILES for 4-(3,5-dichloro-4-methylphenyl)benzoic acid;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one is Cc1c(Cl)cc(-c2ccc(C(=O)O)cc2)cc1Cl.O=C1CCCN1C1CCC(F)(F)CC1.
What is the InChIKey of 4-(3,5-dichloro-4-methylphenyl)benzoic acid;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one?
The InChIKey is LWTUTOGQUQUADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2O2.C10H15F2NO/c1-8-12(15)6-11(7-13(8)16)9-2-4-10(5-3-9)14(17)18;11-10(12)5-3-8(4-6-10)13-7-1-2-9(13)14/h2-7H,1H3,(H,17,18);8H,1-7H2.
What are the key properties of 4-(3,5-dichloro-4-methylphenyl)benzoic acid;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one?
4-(3,5-dichloro-4-methylphenyl)benzoic acid;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one has a molecular weight of 484.37 g/mol, XLogP of 6.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloro-4-methylphenyl)benzoic acid;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one is sourced from PubChem (CID 143573700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).