4-[(6-methoxy-3-pyridinyl)methyl]-2-methylbenzoic acid

C15H15NO3 — CID 175238679

IUPAC4-[(6-methoxy-3-pyridinyl)methyl]-2-methylbenzoic acid
SMILESCOc1ccc(Cc2ccc(C(=O)O)c(C)c2)cn1
InChIInChI=1S/C15H15NO3/c1-10-7-11(3-5-13(10)15(17)18)8-12-4-6-14(19-2)16-9-12/h3-7,9H,8H2,1-2H3,(H,17,18)
InChIKeyBLLSTDQHACQWSS-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.69
Rot. Bonds4

About 4-[(6-methoxy-3-pyridinyl)methyl]-2-methylbenzoic acid

4-[(6-methoxy-3-pyridinyl)methyl]-2-methylbenzoic acid (PubChem CID 175238679) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-[(6-methoxy-3-pyridinyl)methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(6-methoxy-3-pyridinyl)methyl]-2-methylbenzoic acid
PubChem CID175238679
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name4-[(6-methoxy-3-pyridinyl)methyl]-2-methylbenzoic acid
SMILESCOc1ccc(Cc2ccc(C(=O)O)c(C)c2)cn1
InChIInChI=1S/C15H15NO3/c1-10-7-11(3-5-13(10)15(17)18)8-12-4-6-14(19-2)16-9-12/h3-7,9H,8H2,1-2H3,(H,17,18)
InChIKeyBLLSTDQHACQWSS-UHFFFAOYSA-N
XLogP2.69
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-methoxy-3-pyridinyl)methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[(6-methoxy-3-pyridinyl)methyl]-2-methylbenzoic acid (CID 175238679) is 4-[(6-methoxy-3-pyridinyl)methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(6-methoxy-3-pyridinyl)methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(6-methoxy-3-pyridinyl)methyl]-2-methylbenzoic acid is COc1ccc(Cc2ccc(C(=O)O)c(C)c2)cn1.
What is the InChIKey of 4-[(6-methoxy-3-pyridinyl)methyl]-2-methylbenzoic acid?
The InChIKey is BLLSTDQHACQWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-10-7-11(3-5-13(10)15(17)18)8-12-4-6-14(19-2)16-9-12/h3-7,9H,8H2,1-2H3,(H,17,18).
What are the key properties of 4-[(6-methoxy-3-pyridinyl)methyl]-2-methylbenzoic acid?
4-[(6-methoxy-3-pyridinyl)methyl]-2-methylbenzoic acid has a molecular weight of 257.29 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methoxy-3-pyridinyl)methyl]-2-methylbenzoic acid is sourced from PubChem (CID 175238679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).