3-[(4-formyl-3-pyridinyl)oxymethyl]-2-methylbenzoic acid

C15H13NO4 — CID 146401809

IUPAC3-[(4-formyl-3-pyridinyl)oxymethyl]-2-methylbenzoic acid
SMILESCc1c(COc2cnccc2C=O)cccc1C(=O)O
InChIInChI=1S/C15H13NO4/c1-10-12(3-2-4-13(10)15(18)19)9-20-14-7-16-6-5-11(14)8-17/h2-8H,9H2,1H3,(H,18,19)
InChIKeyOSCLAIJDSYNQFY-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.48
Rot. Bonds5

About 3-[(4-formyl-3-pyridinyl)oxymethyl]-2-methylbenzoic acid

3-[(4-formyl-3-pyridinyl)oxymethyl]-2-methylbenzoic acid (PubChem CID 146401809) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 3-[(4-formyl-3-pyridinyl)oxymethyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4-formyl-3-pyridinyl)oxymethyl]-2-methylbenzoic acid
PubChem CID146401809
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name3-[(4-formyl-3-pyridinyl)oxymethyl]-2-methylbenzoic acid
SMILESCc1c(COc2cnccc2C=O)cccc1C(=O)O
InChIInChI=1S/C15H13NO4/c1-10-12(3-2-4-13(10)15(18)19)9-20-14-7-16-6-5-11(14)8-17/h2-8H,9H2,1H3,(H,18,19)
InChIKeyOSCLAIJDSYNQFY-UHFFFAOYSA-N
XLogP2.48
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-chloro-4-pyridinyl)methoxy]-2-methylbenzoic acid
CID 82826328
3-[(2-methyl-3-nitrophenyl)methoxy]pyridine-4-carboxylic acid
CID 81439548
3-[(2-ethoxyphenyl)methoxy]pyridine-4-carboxylic acid
CID 81445971
4-[(2-methoxyphenoxy)methyl]pyridine-3-carboxylic acid
CID 117212644
3-(methoxymethoxy)pyridine-4-carbaldehyde
CID 45091058
4-[(2-chlorophenyl)methoxy]pyridine-3-carboxylic acid
CID 81227840
2-[(4-chloro-2-formylphenoxy)methyl]benzoic acid
CID 143555960
2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
CID 22616027
5-[[4-chloro-2-formyl-5-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]pyridine-3-carboxylic acid
CID 175495724
2-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987953
3-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-2-methylbenzoic acid
CID 82827217
3-[(2,5-difluorophenyl)methoxy]pyridine-4-carboxylic acid
CID 81446392

Frequently Asked Questions

What is the IUPAC name of 3-[(4-formyl-3-pyridinyl)oxymethyl]-2-methylbenzoic acid?
The IUPAC name of 3-[(4-formyl-3-pyridinyl)oxymethyl]-2-methylbenzoic acid (CID 146401809) is 3-[(4-formyl-3-pyridinyl)oxymethyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(4-formyl-3-pyridinyl)oxymethyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[(4-formyl-3-pyridinyl)oxymethyl]-2-methylbenzoic acid is Cc1c(COc2cnccc2C=O)cccc1C(=O)O.
What is the InChIKey of 3-[(4-formyl-3-pyridinyl)oxymethyl]-2-methylbenzoic acid?
The InChIKey is OSCLAIJDSYNQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-10-12(3-2-4-13(10)15(18)19)9-20-14-7-16-6-5-11(14)8-17/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of 3-[(4-formyl-3-pyridinyl)oxymethyl]-2-methylbenzoic acid?
3-[(4-formyl-3-pyridinyl)oxymethyl]-2-methylbenzoic acid has a molecular weight of 271.27 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-formyl-3-pyridinyl)oxymethyl]-2-methylbenzoic acid is sourced from PubChem (CID 146401809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).