4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-fluorobenzoic acid

C24H24Cl2FNO3 — CID 142784841

IUPAC4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2cc(Cl)c(CC3CCN(C4CCCCC4)C3=O)c(Cl)c2)cc1F
InChIInChI=1S/C24H24Cl2FNO3/c25-20-11-16(14-6-7-18(24(30)31)22(27)13-14)12-21(26)19(20)10-15-8-9-28(23(15)29)17-4-2-1-3-5-17/h6-7,11-13,15,17H,1-5,8-10H2,(H,30,31)
InChIKeyLRMHETOVCFJSLD-UHFFFAOYSA-N
MW464.36 g/mol
LogP6.22
Rot. Bonds5

About 4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-fluorobenzoic acid

4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-fluorobenzoic acid (PubChem CID 142784841) has the molecular formula C24H24Cl2FNO3 and a molecular weight of 464.36 g/mol. Its IUPAC name is 4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-fluorobenzoic acid
PubChem CID142784841
Molecular FormulaC24H24Cl2FNO3
Molecular Weight464.36 g/mol
Exact Mass463.11
IUPAC Name4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2cc(Cl)c(CC3CCN(C4CCCCC4)C3=O)c(Cl)c2)cc1F
InChIInChI=1S/C24H24Cl2FNO3/c25-20-11-16(14-6-7-18(24(30)31)22(27)13-14)12-21(26)19(20)10-15-8-9-28(23(15)29)17-4-2-1-3-5-17/h6-7,11-13,15,17H,1-5,8-10H2,(H,30,31)
InChIKeyLRMHETOVCFJSLD-UHFFFAOYSA-N
XLogP6.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.36
LogP ≤ 56.22
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-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-fluorobenzoic acid (CID 142784841) is 4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-fluorobenzoic acid is O=C(O)c1ccc(-c2cc(Cl)c(CC3CCN(C4CCCCC4)C3=O)c(Cl)c2)cc1F.
What is the InChIKey of 4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-fluorobenzoic acid?
The InChIKey is LRMHETOVCFJSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2FNO3/c25-20-11-16(14-6-7-18(24(30)31)22(27)13-14)12-21(26)19(20)10-15-8-9-28(23(15)29)17-4-2-1-3-5-17/h6-7,11-13,15,17H,1-5,8-10H2,(H,30,31).
What are the key properties of 4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-fluorobenzoic acid?
4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-fluorobenzoic acid has a molecular weight of 464.36 g/mol, XLogP of 6.22, 5 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-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 142784841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).