(2E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid

C10H9BrO4 — CID 735789

IUPAC(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
SMILESCOC1=C(C(=CC(=C1)/C=C/C(=O)O)Br)O
InChIInChI=1S/C10H9BrO4/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,14H,1H3,(H,12,13)/b3-2+
InChIKeyNGBVBJQUJJKRGF-NSCUHMNNSA-N
MW273.08 g/mol
LogP2.20
Rot. Bonds3

About (2E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid

(2E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid (PubChem CID 735789) has the molecular formula C10H9BrO4 and a molecular weight of 273.08 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(2E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
PubChem CID735789
Molecular FormulaC10H9BrO4
Molecular Weight273.08 g/mol
Exact Mass271.97
IUPAC Name(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
SMILESCOC1=C(C(=CC(=C1)/C=C/C(=O)O)Br)O
InChIInChI=1S/C10H9BrO4/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,14H,1H3,(H,12,13)/b3-2+
InChIKeyNGBVBJQUJJKRGF-NSCUHMNNSA-N
XLogP2.20
TPSA66.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity254

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 52.20
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

Ferulic Acid
CID 445858
Isoferulic Acid
CID 736186
Methyl Ferulate
CID 5357283
3-(4-Hydroxy-3-Methoxyphenyl)Prop-2-Enoic Acid
CID 709
5-Bromovanillin
CID 18099
Ethyl Ferulate
CID 736681
Sodium Ferulate
CID 23669636
cis-Ferulic acid
CID 1548883
Isopentyl Ferulate
CID 14589006
Butyl 4'-hydroxy-3'-methoxycinnamate
CID 6437331
5-Bromovanillic acid
CID 80612
n-Propyl ferulate
CID 9881169

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (2E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid (CID 735789) is (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (2E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (2E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid is COC1=C(C(=CC(=C1)/C=C/C(=O)O)Br)O.
What is the InChIKey of (2E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid?
The InChIKey is NGBVBJQUJJKRGF-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H9BrO4/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,14H,1H3,(H,12,13)/b3-2+.
What are the key properties of (2E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid?
(2E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid has a molecular weight of 273.08 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 735789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).