2-[(5-bromo-3-pyridinyl)methoxy]-4-methylbenzoic acid

C14H12BrNO3 — CID 104795963

IUPAC2-[(5-bromo-3-pyridinyl)methoxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(OCc2cncc(Br)c2)c1
InChIInChI=1S/C14H12BrNO3/c1-9-2-3-12(14(17)18)13(4-9)19-8-10-5-11(15)7-16-6-10/h2-7H,8H2,1H3,(H,17,18)
InChIKeyFISZQXVQDRELBK-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.43
Rot. Bonds4

About 2-[(5-bromo-3-pyridinyl)methoxy]-4-methylbenzoic acid

2-[(5-bromo-3-pyridinyl)methoxy]-4-methylbenzoic acid (PubChem CID 104795963) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 2-[(5-bromo-3-pyridinyl)methoxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[(5-bromo-3-pyridinyl)methoxy]-4-methylbenzoic acid
PubChem CID104795963
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name2-[(5-bromo-3-pyridinyl)methoxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(OCc2cncc(Br)c2)c1
InChIInChI=1S/C14H12BrNO3/c1-9-2-3-12(14(17)18)13(4-9)19-8-10-5-11(15)7-16-6-10/h2-7H,8H2,1H3,(H,17,18)
InChIKeyFISZQXVQDRELBK-UHFFFAOYSA-N
XLogP3.43
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-[(2,4-dimethylphenoxy)methyl]pyridine
CID 115580431
(E)-3-[2-[(5-bromo-3-pyridinyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 104799304
2-amino-5-[(5-bromo-3-pyridinyl)methoxy]-4-methoxybenzoic acid
CID 104800203
(1S)-1-[2-[(5-bromo-3-pyridinyl)methoxy]-5-methylphenyl]ethanol
CID 104798701
2-[(3-bromo-4-fluorophenyl)methoxy]-4-methylbenzoic acid
CID 61037590
2-[(5-bromo-2-methoxyphenyl)methoxy]-4-methylbenzoic acid
CID 60711640
2-[(5-bromo-2-fluorophenyl)methoxy]-4-methylbenzoic acid
CID 61379280
2-[(2-chloro-4-methylphenyl)methoxy]-4-methylbenzoic acid
CID 106861515
2-[(5-bromo-2-pyridinyl)oxy]-4-methylbenzoic acid
CID 61395820
4-[(2-bromo-4-methylphenoxy)methyl]-2-methoxybenzoic acid
CID 106794003
(NZ)-N-[1-[2-[(5-bromo-3-pyridinyl)methoxy]-4-fluorophenyl]ethylidene]hydroxylamine
CID 104797850
5-[(5-bromo-3-pyridinyl)methoxy]pyridine-3-carboxylic acid
CID 104795977

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-pyridinyl)methoxy]-4-methylbenzoic acid?
The IUPAC name of 2-[(5-bromo-3-pyridinyl)methoxy]-4-methylbenzoic acid (CID 104795963) is 2-[(5-bromo-3-pyridinyl)methoxy]-4-methylbenzoic acid.
What is the SMILES notation for 2-[(5-bromo-3-pyridinyl)methoxy]-4-methylbenzoic acid?
The canonical SMILES for 2-[(5-bromo-3-pyridinyl)methoxy]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(OCc2cncc(Br)c2)c1.
What is the InChIKey of 2-[(5-bromo-3-pyridinyl)methoxy]-4-methylbenzoic acid?
The InChIKey is FISZQXVQDRELBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-9-2-3-12(14(17)18)13(4-9)19-8-10-5-11(15)7-16-6-10/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of 2-[(5-bromo-3-pyridinyl)methoxy]-4-methylbenzoic acid?
2-[(5-bromo-3-pyridinyl)methoxy]-4-methylbenzoic acid has a molecular weight of 322.16 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-pyridinyl)methoxy]-4-methylbenzoic acid is sourced from PubChem (CID 104795963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).