5-bromo-3-[(E)-3-(3-cyclopentyloxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid

C21H19BrO5 — CID 71590027

IUPAC5-bromo-3-[(E)-3-(3-cyclopentyloxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(Br)cc(C(=O)/C=C/c2cccc(OC3CCCC3)c2)c1O
InChIInChI=1S/C21H19BrO5/c22-14-11-17(20(24)18(12-14)21(25)26)19(23)9-8-13-4-3-7-16(10-13)27-15-5-1-2-6-15/h3-4,7-12,15,24H,1-2,5-6H2,(H,25,26)/b9-8+
InChIKeyYPTJEAKGZOAXMH-CMDGGOBGSA-N
MW431.28 g/mol
LogP5.07
Rot. Bonds6

About 5-bromo-3-[(E)-3-(3-cyclopentyloxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid

5-bromo-3-[(E)-3-(3-cyclopentyloxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid (PubChem CID 71590027) has the molecular formula C21H19BrO5 and a molecular weight of 431.28 g/mol. Its IUPAC name is 5-bromo-3-[(E)-3-(3-cyclopentyloxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-bromo-3-[(E)-3-(3-cyclopentyloxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid
PubChem CID71590027
Molecular FormulaC21H19BrO5
Molecular Weight431.28 g/mol
Exact Mass430.04
IUPAC Name5-bromo-3-[(E)-3-(3-cyclopentyloxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(Br)cc(C(=O)/C=C/c2cccc(OC3CCCC3)c2)c1O
InChIInChI=1S/C21H19BrO5/c22-14-11-17(20(24)18(12-14)21(25)26)19(23)9-8-13-4-3-7-16(10-13)27-15-5-1-2-6-15/h3-4,7-12,15,24H,1-2,5-6H2,(H,25,26)/b9-8+
InChIKeyYPTJEAKGZOAXMH-CMDGGOBGSA-N
XLogP5.07
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.28
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-2-hydroxyphenyl)-6-methyl-4H-chromen-4-one
CID 1188139
3-[2-[5-Bromo-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
CID 10127791
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
4-[(4-Acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromobenzoic acid
CID 14523486
6-Bromo-2-(3-hydroxyphenyl)-4H-chromen-4-one
CID 44298668
Methyl 5-[2-(2-bromo-5-methoxyphenyl)ethyl]-2-hydroxybenzoate
CID 44586772
(E)-1-(5-bromo-2-hydroxyphenyl)-3-(2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 145978980
6-Bromo-2-[3-(naphthalen-2-ylmethoxy)-phenyl]-4-oxo-4H-chromene-8-carboxylic acid
CID 10649085
(5-Bromo-2-hydroxyphenyl)-(4-phenylmethoxyphenyl)methanone
CID 60148675
(E)-3-(5-bromo-2-ethoxy-phenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 71734925
5-Bromo-2-ethoxybenzoic acid
CID 5209920

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(E)-3-(3-cyclopentyloxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-bromo-3-[(E)-3-(3-cyclopentyloxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid (CID 71590027) is 5-bromo-3-[(E)-3-(3-cyclopentyloxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-bromo-3-[(E)-3-(3-cyclopentyloxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-bromo-3-[(E)-3-(3-cyclopentyloxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid is O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cccc(OC3CCCC3)c2)c1O.
What is the InChIKey of 5-bromo-3-[(E)-3-(3-cyclopentyloxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid?
The InChIKey is YPTJEAKGZOAXMH-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H19BrO5/c22-14-11-17(20(24)18(12-14)21(25)26)19(23)9-8-13-4-3-7-16(10-13)27-15-5-1-2-6-15/h3-4,7-12,15,24H,1-2,5-6H2,(H,25,26)/b9-8+.
What are the key properties of 5-bromo-3-[(E)-3-(3-cyclopentyloxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid?
5-bromo-3-[(E)-3-(3-cyclopentyloxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid has a molecular weight of 431.28 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(E)-3-(3-cyclopentyloxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 71590027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).