3-[[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]methyl]benzoic acid

C26H22ClFO3 — CID 90751599

IUPAC3-[[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CC2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3)CCC2)c1
InChIInChI=1S/C26H22ClFO3/c27-21-9-12-25(31-16-17-7-10-22(28)11-8-17)24(15-21)23-6-2-4-19(23)13-18-3-1-5-20(14-18)26(29)30/h1,3,5,7-12,14-15H,2,4,6,13,16H2,(H,29,30)
InChIKeyLZYDAYJJFSSJPM-UHFFFAOYSA-N
MW436.91 g/mol
LogP6.94
Rot. Bonds7

About 3-[[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]methyl]benzoic acid

3-[[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]methyl]benzoic acid (PubChem CID 90751599) has the molecular formula C26H22ClFO3 and a molecular weight of 436.91 g/mol. Its IUPAC name is 3-[[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]methyl]benzoic acid
PubChem CID90751599
Molecular FormulaC26H22ClFO3
Molecular Weight436.91 g/mol
Exact Mass436.12
IUPAC Name3-[[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CC2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3)CCC2)c1
InChIInChI=1S/C26H22ClFO3/c27-21-9-12-25(31-16-17-7-10-22(28)11-8-17)24(15-21)23-6-2-4-19(23)13-18-3-1-5-20(14-18)26(29)30/h1,3,5,7-12,14-15H,2,4,6,13,16H2,(H,29,30)
InChIKeyLZYDAYJJFSSJPM-UHFFFAOYSA-N
XLogP6.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.91
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]methyl]benzoic acid (CID 90751599) is 3-[[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CC2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3)CCC2)c1.
What is the InChIKey of 3-[[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]methyl]benzoic acid?
The InChIKey is LZYDAYJJFSSJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFO3/c27-21-9-12-25(31-16-17-7-10-22(28)11-8-17)24(15-21)23-6-2-4-19(23)13-18-3-1-5-20(14-18)26(29)30/h1,3,5,7-12,14-15H,2,4,6,13,16H2,(H,29,30).
What are the key properties of 3-[[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]methyl]benzoic acid?
3-[[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]methyl]benzoic acid has a molecular weight of 436.91 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]methyl]benzoic acid is sourced from PubChem (CID 90751599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).