3-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid

C26H23BrO4 — CID 10238855

IUPAC3-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
SMILESCOc1ccc(COc2ccc(Br)cc2C2=C(c3cccc(C(=O)O)c3)CCC2)cc1
InChIInChI=1S/C26H23BrO4/c1-30-21-11-8-17(9-12-21)16-31-25-13-10-20(27)15-24(25)23-7-3-6-22(23)18-4-2-5-19(14-18)26(28)29/h2,4-5,8-15H,3,6-7,16H2,1H3,(H,28,29)
InChIKeySQHGRAOBQJLAPK-UHFFFAOYSA-N
MW479.37 g/mol
LogP6.83
Rot. Bonds7

About 3-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid

3-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid (PubChem CID 10238855) has the molecular formula C26H23BrO4 and a molecular weight of 479.37 g/mol. Its IUPAC name is 3-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
PubChem CID10238855
Molecular FormulaC26H23BrO4
Molecular Weight479.37 g/mol
Exact Mass478.08
IUPAC Name3-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
SMILESCOc1ccc(COc2ccc(Br)cc2C2=C(c3cccc(C(=O)O)c3)CCC2)cc1
InChIInChI=1S/C26H23BrO4/c1-30-21-11-8-17(9-12-21)16-31-25-13-10-20(27)15-24(25)23-7-3-6-22(23)18-4-2-5-19(14-18)26(28)29/h2,4-5,8-15H,3,6-7,16H2,1H3,(H,28,29)
InChIKeySQHGRAOBQJLAPK-UHFFFAOYSA-N
XLogP6.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.37
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-bromo-2-hydroxyphenyl)-6-methyl-4H-chromen-4-one
CID 1188139
LY 223982
CID 6444688
3-(3-Bromo-4-methoxyphenyl)-6-methylchromen-2-one
CID 46847345
8-Bromo-6-methyl-3-(4''-methoxyphenyl)coumarin
CID 46933990
3-(3-Bromophenyl)-6-methylchromen-2-one
CID 46895501
3-[(2,4-Dimethylphenoxy)methyl]benzoic acid
CID 7015983
{4-[4-(4-Bromophenoxy)benzoyl]phenyl}acetic acid
CID 11495248
3-[2-[5-Bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
CID 10127791
3-[2-[5-Bromo-2-[(4-chlorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
CID 10128061
3-[2-[2-[(4-Methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
CID 10150770
3-{2-[5-bromo-2-(benzyloxy)-phenyl]-cyclopent-1-enyl}-benzoic Acid
CID 10195119
3-[2-[5-Bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
CID 10195696

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?
The IUPAC name of 3-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid (CID 10238855) is 3-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid is COc1ccc(COc2ccc(Br)cc2C2=C(c3cccc(C(=O)O)c3)CCC2)cc1.
What is the InChIKey of 3-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?
The InChIKey is SQHGRAOBQJLAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrO4/c1-30-21-11-8-17(9-12-21)16-31-25-13-10-20(27)15-24(25)23-7-3-6-22(23)18-4-2-5-19(14-18)26(28)29/h2,4-5,8-15H,3,6-7,16H2,1H3,(H,28,29).
What are the key properties of 3-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid?
3-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid has a molecular weight of 479.37 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid is sourced from PubChem (CID 10238855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).