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

C44H38Br2O7 — CID 158263150

IUPAC3-[2-(5-bromo-2-hydroxyphenyl)cyclopenten-1-yl]benzoic acid;3-[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.O=C(O)c1cccc(C2=C(c3cc(Br)ccc3O)CCC2)c1
InChIInChI=1S/C26H23BrO4.C18H15BrO3/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;19-13-7-8-17(20)16(10-13)15-6-2-5-14(15)11-3-1-4-12(9-11)18(21)22/h2,4-5,8-15H,3,6-7,16H2,1H3,(H,28,29);1,3-4,7-10,20H,2,5-6H2,(H,21,22)
InChIKeyGICTVPQMMAPSQB-UHFFFAOYSA-N
MW838.59 g/mol
LogP11.78
Rot. Bonds10

About 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

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 (PubChem CID 158263150) has the molecular formula C44H38Br2O7 and a molecular weight of 838.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[2-(5-bromo-2-hydroxyphenyl)cyclopenten-1-yl]benzoic acid;3-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
PubChem CID158263150
Molecular FormulaC44H38Br2O7
Molecular Weight838.59 g/mol
Exact Mass836.10
IUPAC Name3-[2-(5-bromo-2-hydroxyphenyl)cyclopenten-1-yl]benzoic acid;3-[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.O=C(O)c1cccc(C2=C(c3cc(Br)ccc3O)CCC2)c1
InChIInChI=1S/C26H23BrO4.C18H15BrO3/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;19-13-7-8-17(20)16(10-13)15-6-2-5-14(15)11-3-1-4-12(9-11)18(21)22/h2,4-5,8-15H,3,6-7,16H2,1H3,(H,28,29);1,3-4,7-10,20H,2,5-6H2,(H,21,22)
InChIKeyGICTVPQMMAPSQB-UHFFFAOYSA-N
XLogP11.78
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.59
LogP ≤ 511.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(COc2ccc(Br)cc2C2=C(c3cccc(C(=O)O)c3)CCC2)cc1.O=C(O)c1cccc(C2=C(c3cc(Br)ccc3O)CCC2)c1.
What is the InChIKey of 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?
The InChIKey is GICTVPQMMAPSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrO4.C18H15BrO3/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;19-13-7-8-17(20)16(10-13)15-6-2-5-14(15)11-3-1-4-12(9-11)18(21)22/h2,4-5,8-15H,3,6-7,16H2,1H3,(H,28,29);1,3-4,7-10,20H,2,5-6H2,(H,21,22).
What are the key properties of 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?
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 has a molecular weight of 838.59 g/mol, XLogP of 11.78, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158263150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).