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

C26H22ClFO3 — CID 21112834

IUPAC5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid
SMILESCc1ccc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3)CCC2)cc1C(=O)O
InChIInChI=1S/C26H22ClFO3/c1-16-5-8-18(13-23(16)26(29)30)21-3-2-4-22(21)24-14-19(27)9-12-25(24)31-15-17-6-10-20(28)11-7-17/h5-14H,2-4,15H2,1H3,(H,29,30)
InChIKeyUHFVGWCMRXLUBW-UHFFFAOYSA-N
MW436.91 g/mol
LogP7.16
Rot. Bonds6

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

5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid (PubChem CID 21112834) has the molecular formula C26H22ClFO3 and a molecular weight of 436.91 g/mol. Its IUPAC name is 5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid
PubChem CID21112834
Molecular FormulaC26H22ClFO3
Molecular Weight436.91 g/mol
Exact Mass436.12
IUPAC Name5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid
SMILESCc1ccc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3)CCC2)cc1C(=O)O
InChIInChI=1S/C26H22ClFO3/c1-16-5-8-18(13-23(16)26(29)30)21-3-2-4-22(21)24-14-19(27)9-12-25(24)31-15-17-6-10-20(28)11-7-17/h5-14H,2-4,15H2,1H3,(H,29,30)
InChIKeyUHFVGWCMRXLUBW-UHFFFAOYSA-N
XLogP7.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.91
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid?
The IUPAC name of 5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid (CID 21112834) is 5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid?
The canonical SMILES for 5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid is Cc1ccc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3)CCC2)cc1C(=O)O.
What is the InChIKey of 5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid?
The InChIKey is UHFVGWCMRXLUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFO3/c1-16-5-8-18(13-23(16)26(29)30)21-3-2-4-22(21)24-14-19(27)9-12-25(24)31-15-17-6-10-20(28)11-7-17/h5-14H,2-4,15H2,1H3,(H,29,30).
What are the key properties of 5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid?
5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid has a molecular weight of 436.91 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-2-methylbenzoic acid is sourced from PubChem (CID 21112834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).