3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid

C15H12BrNO3 — CID 76899316

IUPAC3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(Br)c1OCc1ccncc1
InChIInChI=1S/C15H12BrNO3/c16-13-3-1-2-12(4-5-14(18)19)15(13)20-10-11-6-8-17-9-7-11/h1-9H,10H2,(H,18,19)
InChIKeyHRQNXLMZZJZPNQ-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.52
Rot. Bonds5

About 3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid

3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 76899316) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is 3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID76899316
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Name3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(Br)c1OCc1ccncc1
InChIInChI=1S/C15H12BrNO3/c16-13-3-1-2-12(4-5-14(18)19)15(13)20-10-11-6-8-17-9-7-11/h1-9H,10H2,(H,18,19)
InChIKeyHRQNXLMZZJZPNQ-UHFFFAOYSA-N
XLogP3.52
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 76899319
(E)-3-[3-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 115957332
3-[3-bromo-2-[(3-chloro-4-pyridinyl)methoxy]phenyl]prop-2-enoic acid
CID 77075478
3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997960
3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 53405811
(E)-3-[3-bromo-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid
CID 112641183
3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid
CID 61392204
3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79620456
3-[3-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid
CID 77098544
3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 79621059
(E)-3-[3-bromo-2-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726652
(E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 115956926

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid (CID 76899316) is 3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(Br)c1OCc1ccncc1.
What is the InChIKey of 3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is HRQNXLMZZJZPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3/c16-13-3-1-2-12(4-5-14(18)19)15(13)20-10-11-6-8-17-9-7-11/h1-9H,10H2,(H,18,19).
What are the key properties of 3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid?
3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 334.17 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76899316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).