3-[3-(4-bromobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid

C14H15BrO4 — CID 170498399

IUPAC3-[3-(4-bromobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(C=CCCBr)c1O
InChIInChI=1S/C14H15BrO4/c1-19-12-9-10(5-6-13(16)17)8-11(14(12)18)4-2-3-7-15/h2,4-6,8-9,18H,3,7H2,1H3,(H,16,17)
InChIKeyLQNIGUUNPAJBNY-UHFFFAOYSA-N
MW327.17 g/mol
LogP3.30
Rot. Bonds6

About 3-[3-(4-bromobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid

3-[3-(4-bromobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid (PubChem CID 170498399) has the molecular formula C14H15BrO4 and a molecular weight of 327.17 g/mol. Its IUPAC name is 3-[3-(4-bromobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(4-bromobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
PubChem CID170498399
Molecular FormulaC14H15BrO4
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name3-[3-(4-bromobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(C=CCCBr)c1O
InChIInChI=1S/C14H15BrO4/c1-19-12-9-10(5-6-13(16)17)8-11(14(12)18)4-2-3-7-15/h2,4-6,8-9,18H,3,7H2,1H3,(H,16,17)
InChIKeyLQNIGUUNPAJBNY-UHFFFAOYSA-N
XLogP3.30
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-chlorobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 170500094
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 162923726
5-(3-bromoprop-1-enyl)-2-hydroxy-3-methoxybenzaldehyde
CID 169476016
3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoic acid
CID 69212456
(E)-3-[4-(4-bromobut-1-enyl)phenyl]prop-2-enoic acid
CID 170497968
(E)-3-(2-hydroxy-5-iodo-3-methoxyphenyl)prop-2-enoic acid
CID 91755695
(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 174575354
4-(4-bromobut-1-enyl)-3-methoxybenzoic acid
CID 170498008
3-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 171896588
3-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 171875090
3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 57362942

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(4-bromobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid (CID 170498399) is 3-[3-(4-bromobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(4-bromobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(4-bromobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid is COc1cc(C=CC(=O)O)cc(C=CCCBr)c1O.
What is the InChIKey of 3-[3-(4-bromobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid?
The InChIKey is LQNIGUUNPAJBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO4/c1-19-12-9-10(5-6-13(16)17)8-11(14(12)18)4-2-3-7-15/h2,4-6,8-9,18H,3,7H2,1H3,(H,16,17).
What are the key properties of 3-[3-(4-bromobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid?
3-[3-(4-bromobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid has a molecular weight of 327.17 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 170498399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).