2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid

C24H18ClF2NO3 — CID 10127389

IUPAC2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3F)CCC2)c1
InChIInChI=1S/C24H18ClF2NO3/c25-16-5-7-23(31-13-15-4-6-17(26)12-21(15)27)20(11-16)18-2-1-3-19(18)22-10-14(24(29)30)8-9-28-22/h4-12H,1-3,13H2,(H,29,30)
InChIKeyCPJFDWLNSTXMJU-UHFFFAOYSA-N
MW441.86 g/mol
LogP6.39
Rot. Bonds6

About 2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid

2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid (PubChem CID 10127389) has the molecular formula C24H18ClF2NO3 and a molecular weight of 441.86 g/mol. Its IUPAC name is 2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid
PubChem CID10127389
Molecular FormulaC24H18ClF2NO3
Molecular Weight441.86 g/mol
Exact Mass441.09
IUPAC Name2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3F)CCC2)c1
InChIInChI=1S/C24H18ClF2NO3/c25-16-5-7-23(31-13-15-4-6-17(26)12-21(15)27)20(11-16)18-2-1-3-19(18)22-10-14(24(29)30)8-9-28-22/h4-12H,1-3,13H2,(H,29,30)
InChIKeyCPJFDWLNSTXMJU-UHFFFAOYSA-N
XLogP6.39
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.86
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid (CID 10127389) is 2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3F)CCC2)c1.
What is the InChIKey of 2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid?
The InChIKey is CPJFDWLNSTXMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF2NO3/c25-16-5-7-23(31-13-15-4-6-17(26)12-21(15)27)20(11-16)18-2-1-3-19(18)22-10-14(24(29)30)8-9-28-22/h4-12H,1-3,13H2,(H,29,30).
What are the key properties of 2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid?
2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid has a molecular weight of 441.86 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 10127389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).