2-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid

C24H19BrFNO3 — CID 10151840

IUPAC2-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(C2=C(c3cc(Br)ccc3OCc3ccc(F)cc3)CCC2)c1
InChIInChI=1S/C24H19BrFNO3/c25-17-6-9-23(30-14-15-4-7-18(26)8-5-15)21(13-17)19-2-1-3-20(19)22-12-16(24(28)29)10-11-27-22/h4-13H,1-3,14H2,(H,28,29)
InChIKeyIOLOVQBSCAXCKD-UHFFFAOYSA-N
MW468.32 g/mol
LogP6.36
Rot. Bonds6

About 2-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid

2-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid (PubChem CID 10151840) has the molecular formula C24H19BrFNO3 and a molecular weight of 468.32 g/mol. Its IUPAC name is 2-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid
PubChem CID10151840
Molecular FormulaC24H19BrFNO3
Molecular Weight468.32 g/mol
Exact Mass467.05
IUPAC Name2-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(C2=C(c3cc(Br)ccc3OCc3ccc(F)cc3)CCC2)c1
InChIInChI=1S/C24H19BrFNO3/c25-17-6-9-23(30-14-15-4-7-18(26)8-5-15)21(13-17)19-2-1-3-20(19)22-12-16(24(28)29)10-11-27-22/h4-13H,1-3,14H2,(H,28,29)
InChIKeyIOLOVQBSCAXCKD-UHFFFAOYSA-N
XLogP6.36
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.32
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid (CID 10151840) is 2-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(C2=C(c3cc(Br)ccc3OCc3ccc(F)cc3)CCC2)c1.
What is the InChIKey of 2-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid?
The InChIKey is IOLOVQBSCAXCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrFNO3/c25-17-6-9-23(30-14-15-4-7-18(26)8-5-15)21(13-17)19-2-1-3-20(19)22-12-16(24(28)29)10-11-27-22/h4-13H,1-3,14H2,(H,28,29).
What are the key properties of 2-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid?
2-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid has a molecular weight of 468.32 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 10151840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).