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

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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).