3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-methylbenzoic acid

C26H23BrO3 — CID 91053902

IUPAC3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C2=C(c3cc(Br)ccc3OCc3ccccc3)CCC2)c1
InChIInChI=1S/C26H23BrO3/c1-17-12-19(14-20(13-17)26(28)29)22-8-5-9-23(22)24-15-21(27)10-11-25(24)30-16-18-6-3-2-4-7-18/h2-4,6-7,10-15H,5,8-9,16H2,1H3,(H,28,29)
InChIKeyHFGUHNWUAPLQCK-UHFFFAOYSA-N
MW463.37 g/mol
LogP7.13
Rot. Bonds6

About 3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-methylbenzoic acid

3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-methylbenzoic acid (PubChem CID 91053902) has the molecular formula C26H23BrO3 and a molecular weight of 463.37 g/mol. Its IUPAC name is 3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-methylbenzoic acid
PubChem CID91053902
Molecular FormulaC26H23BrO3
Molecular Weight463.37 g/mol
Exact Mass462.08
IUPAC Name3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C2=C(c3cc(Br)ccc3OCc3ccccc3)CCC2)c1
InChIInChI=1S/C26H23BrO3/c1-17-12-19(14-20(13-17)26(28)29)22-8-5-9-23(22)24-15-21(27)10-11-25(24)30-16-18-6-3-2-4-7-18/h2-4,6-7,10-15H,5,8-9,16H2,1H3,(H,28,29)
InChIKeyHFGUHNWUAPLQCK-UHFFFAOYSA-N
XLogP7.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid
CID 10288835
3-[2-(5-bromo-2-hydroxyphenyl)cyclopenten-1-yl]benzoic acid;3-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
CID 158263150
3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid
CID 142815813
3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid
CID 10151398
3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]cyclopenten-1-yl]-5-(propanoylamino)benzoic acid
CID 10238772
ethyl 4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoate;4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid
CID 158738327
3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
CID 21112841
4-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]aniline
CID 141079399
(1R)-1-(5-bromo-2-phenylmethoxyphenyl)ethanol
CID 78932268
5-[2-(5-bromo-2-phenylmethoxyphenyl)-6-methyl-4H-pyridin-1-yl]-2-methoxybenzoic acid
CID 142835393
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
4-bromo-2-(4-methylsulfonylphenyl)-1-phenylmethoxybenzene
CID 170459918

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-methylbenzoic acid?
The IUPAC name of 3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-methylbenzoic acid (CID 91053902) is 3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-methylbenzoic acid.
What is the SMILES notation for 3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-methylbenzoic acid?
The canonical SMILES for 3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(C2=C(c3cc(Br)ccc3OCc3ccccc3)CCC2)c1.
What is the InChIKey of 3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-methylbenzoic acid?
The InChIKey is HFGUHNWUAPLQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrO3/c1-17-12-19(14-20(13-17)26(28)29)22-8-5-9-23(22)24-15-21(27)10-11-25(24)30-16-18-6-3-2-4-7-18/h2-4,6-7,10-15H,5,8-9,16H2,1H3,(H,28,29).
What are the key properties of 3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-methylbenzoic acid?
3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-methylbenzoic acid has a molecular weight of 463.37 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-methylbenzoic acid is sourced from PubChem (CID 91053902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).