3-methyl-4-(3-pyridin-4-ylpropoxy)benzoic acid

C16H17NO3 — CID 62702591

IUPAC3-methyl-4-(3-pyridin-4-ylpropoxy)benzoic acid
SMILESCc1cc(C(=O)O)ccc1OCCCc1ccncc1
InChIInChI=1S/C16H17NO3/c1-12-11-14(16(18)19)4-5-15(12)20-10-2-3-13-6-8-17-9-7-13/h4-9,11H,2-3,10H2,1H3,(H,18,19)
InChIKeyMSSKVBYVLPJYQL-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.10
Rot. Bonds6

About 3-methyl-4-(3-pyridin-4-ylpropoxy)benzoic acid

3-methyl-4-(3-pyridin-4-ylpropoxy)benzoic acid (PubChem CID 62702591) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-methyl-4-(3-pyridin-4-ylpropoxy)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(3-pyridin-4-ylpropoxy)benzoic acid
PubChem CID62702591
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name3-methyl-4-(3-pyridin-4-ylpropoxy)benzoic acid
SMILESCc1cc(C(=O)O)ccc1OCCCc1ccncc1
InChIInChI=1S/C16H17NO3/c1-12-11-14(16(18)19)4-5-15(12)20-10-2-3-13-6-8-17-9-7-13/h4-9,11H,2-3,10H2,1H3,(H,18,19)
InChIKeyMSSKVBYVLPJYQL-UHFFFAOYSA-N
XLogP3.10
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449
3-amino-4-(3-pyridin-4-ylpropoxy)benzoic acid
CID 60987478
4-(3-methoxypropoxy)-3-methylbenzoic acid
CID 62703570
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid
CID 62702605
4-(2-fluoroethoxy)-3-methylbenzoic acid
CID 107673859
2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carboxylic acid
CID 81037807
4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid
CID 107673552
4-but-3-ynoxy-3-methylbenzoic acid
CID 106794680
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 104651426
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
4-[2-(2-chlorophenoxy)ethoxy]-3-methylbenzoic acid
CID 107673991

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-pyridin-4-ylpropoxy)benzoic acid?
The IUPAC name of 3-methyl-4-(3-pyridin-4-ylpropoxy)benzoic acid (CID 62702591) is 3-methyl-4-(3-pyridin-4-ylpropoxy)benzoic acid.
What is the SMILES notation for 3-methyl-4-(3-pyridin-4-ylpropoxy)benzoic acid?
The canonical SMILES for 3-methyl-4-(3-pyridin-4-ylpropoxy)benzoic acid is Cc1cc(C(=O)O)ccc1OCCCc1ccncc1.
What is the InChIKey of 3-methyl-4-(3-pyridin-4-ylpropoxy)benzoic acid?
The InChIKey is MSSKVBYVLPJYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-12-11-14(16(18)19)4-5-15(12)20-10-2-3-13-6-8-17-9-7-13/h4-9,11H,2-3,10H2,1H3,(H,18,19).
What are the key properties of 3-methyl-4-(3-pyridin-4-ylpropoxy)benzoic acid?
3-methyl-4-(3-pyridin-4-ylpropoxy)benzoic acid has a molecular weight of 271.32 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-pyridin-4-ylpropoxy)benzoic acid is sourced from PubChem (CID 62702591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).