3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid

C10H8Br2O4 — CID 57362942

IUPAC3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)c(Br)c(Br)c1O
InChIInChI=1S/C10H8Br2O4/c1-16-6-4-5(2-3-7(13)14)8(11)9(12)10(6)15/h2-4,15H,1H3,(H,13,14)
InChIKeyZJGHCJFPWLCJEX-UHFFFAOYSA-N
MW351.98 g/mol
LogP3.02
Rot. Bonds3

About 3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid

3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid (PubChem CID 57362942) has the molecular formula C10H8Br2O4 and a molecular weight of 351.98 g/mol. Its IUPAC name is 3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
PubChem CID57362942
Molecular FormulaC10H8Br2O4
Molecular Weight351.98 g/mol
Exact Mass349.88
IUPAC Name3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)c(Br)c(Br)c1O
InChIInChI=1S/C10H8Br2O4/c1-16-6-4-5(2-3-7(13)14)8(11)9(12)10(6)15/h2-4,15H,1H3,(H,13,14)
InChIKeyZJGHCJFPWLCJEX-UHFFFAOYSA-N
XLogP3.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.98
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 121010104
(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828
2,3-dibromo-4-hydroxy-5-methoxybenzaldehyde
CID 520452
3-(2,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 25201765
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
(E)-3-(2-hydroxy-5-iodo-3-methoxyphenyl)prop-2-enoic acid
CID 91755695
3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid
CID 876360
(E)-3-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 155486743
(E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid
CID 171007757
3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 53403843
2-[(Z)-2-carboxyethenyl]-5-hydroxy-4-methoxyphenolate
CID 90657637
methyl N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 2274594

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid (CID 57362942) is 3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid is COc1cc(C=CC(=O)O)c(Br)c(Br)c1O.
What is the InChIKey of 3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid?
The InChIKey is ZJGHCJFPWLCJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2O4/c1-16-6-4-5(2-3-7(13)14)8(11)9(12)10(6)15/h2-4,15H,1H3,(H,13,14).
What are the key properties of 3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid?
3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid has a molecular weight of 351.98 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 57362942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).