5-bromo-3-[(E)-3-(3-cyclopentyloxy-4-methoxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid

C22H21BrO6 — CID 53318628

IUPAC5-bromo-3-[(E)-3-(3-cyclopentyloxy-4-methoxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid
SMILESCOc1ccc(/C=C/C(=O)c2cc(Br)cc(C(=O)O)c2O)cc1OC1CCCC1
InChIInChI=1S/C22H21BrO6/c1-28-19-9-7-13(10-20(19)29-15-4-2-3-5-15)6-8-18(24)16-11-14(23)12-17(21(16)25)22(26)27/h6-12,15,25H,2-5H2,1H3,(H,26,27)/b8-6+
InChIKeyGRVAWCSJVPSYFU-SOFGYWHQSA-N
MW461.31 g/mol
LogP5.08
Rot. Bonds7

About 5-bromo-3-[(E)-3-(3-cyclopentyloxy-4-methoxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid

5-bromo-3-[(E)-3-(3-cyclopentyloxy-4-methoxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid (PubChem CID 53318628) has the molecular formula C22H21BrO6 and a molecular weight of 461.31 g/mol. Its IUPAC name is 5-bromo-3-[(E)-3-(3-cyclopentyloxy-4-methoxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-bromo-3-[(E)-3-(3-cyclopentyloxy-4-methoxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid
PubChem CID53318628
Molecular FormulaC22H21BrO6
Molecular Weight461.31 g/mol
Exact Mass460.05
IUPAC Name5-bromo-3-[(E)-3-(3-cyclopentyloxy-4-methoxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid
SMILESCOc1ccc(/C=C/C(=O)c2cc(Br)cc(C(=O)O)c2O)cc1OC1CCCC1
InChIInChI=1S/C22H21BrO6/c1-28-19-9-7-13(10-20(19)29-15-4-2-3-5-15)6-8-18(24)16-11-14(23)12-17(21(16)25)22(26)27/h6-12,15,25H,2-5H2,1H3,(H,26,27)/b8-6+
InChIKeyGRVAWCSJVPSYFU-SOFGYWHQSA-N
XLogP5.08
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.31
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(5-bromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 5736241
4-bromo-2-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl furan-2-carboxylate
CID 5734546
(3E)-6-bromo-3-[(3,4-dimethoxyphenyl)methylidene]chromen-4-one
CID 18149927
(3E)-6-bromo-3-[(4-hydroxy-3-methoxyphenyl)methylidene]chromen-4-one
CID 24241910
6-Bromo-2-(4-hydroxy-3-methoxy-phenyl)-chromen-4-one
CID 28812131
Methyl 5-[2-(2-bromo-5-methoxyphenyl)ethyl]-2-hydroxybenzoate
CID 44586772
(E)-3-(5-bromo-2,3-dimethoxy-phenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 71734926
3-[3-(2-Benzyloxyphenyl)-acryloyl]-5-bromo-2-hydroxybenzoic acid
CID 53325193
6-Bromo-3-(3,4-dihydroxybenzoyl)-8-hydroxychromen-2-one
CID 71818954
4-[(4-Acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-bromo-5-methoxybenzoic acid
CID 14523490
2-Propen-1-one, 1-(5-bromo-2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)-
CID 6447569
(2Z)-5-bromo-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one
CID 18823442

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(E)-3-(3-cyclopentyloxy-4-methoxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-bromo-3-[(E)-3-(3-cyclopentyloxy-4-methoxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid (CID 53318628) is 5-bromo-3-[(E)-3-(3-cyclopentyloxy-4-methoxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-bromo-3-[(E)-3-(3-cyclopentyloxy-4-methoxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-bromo-3-[(E)-3-(3-cyclopentyloxy-4-methoxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid is COc1ccc(/C=C/C(=O)c2cc(Br)cc(C(=O)O)c2O)cc1OC1CCCC1.
What is the InChIKey of 5-bromo-3-[(E)-3-(3-cyclopentyloxy-4-methoxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid?
The InChIKey is GRVAWCSJVPSYFU-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H21BrO6/c1-28-19-9-7-13(10-20(19)29-15-4-2-3-5-15)6-8-18(24)16-11-14(23)12-17(21(16)25)22(26)27/h6-12,15,25H,2-5H2,1H3,(H,26,27)/b8-6+.
What are the key properties of 5-bromo-3-[(E)-3-(3-cyclopentyloxy-4-methoxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid?
5-bromo-3-[(E)-3-(3-cyclopentyloxy-4-methoxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid has a molecular weight of 461.31 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(E)-3-(3-cyclopentyloxy-4-methoxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 53318628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).