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4-[7-(hydroxymethyl)-4-methylquinolin-2-yl]benzoic acid

C18H15NO3 — CID 171915292

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[7-(hydroxymethyl)-4-methylquinolin-2-yl]benzoic acid
SMILESCc1cc(-c2ccc(C(=O)O)cc2)nc2cc(CO)ccc12
InChIInChI=1S/C18H15NO3/c1-11-8-16(13-3-5-14(6-4-13)18(21)22)19-17-9-12(10-20)2-7-15(11)17/h2-9,20H,10H2,1H3,(H,21,22)
InChIKeyIBNXRUNROIYKHF-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.40
Rot. Bonds3

About 4-[7-(hydroxymethyl)-4-methylquinolin-2-yl]benzoic acid

4-[7-(hydroxymethyl)-4-methylquinolin-2-yl]benzoic acid (PubChem CID 171915292) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-[7-(hydroxymethyl)-4-methylquinolin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-(hydroxymethyl)-4-methylquinolin-2-yl]benzoic acid
PubChem CID171915292
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name4-[7-(hydroxymethyl)-4-methylquinolin-2-yl]benzoic acid
SMILESCc1cc(-c2ccc(C(=O)O)cc2)nc2cc(CO)ccc12
InChIInChI=1S/C18H15NO3/c1-11-8-16(13-3-5-14(6-4-13)18(21)22)19-17-9-12(10-20)2-7-15(11)17/h2-9,20H,10H2,1H3,(H,21,22)
InChIKeyIBNXRUNROIYKHF-UHFFFAOYSA-N
XLogP3.40
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(hydroxymethyl)-4-methylquinolin-2-yl]benzoic acid?
The IUPAC name of 4-[7-(hydroxymethyl)-4-methylquinolin-2-yl]benzoic acid (CID 171915292) is 4-[7-(hydroxymethyl)-4-methylquinolin-2-yl]benzoic acid.
What is the SMILES notation for 4-[7-(hydroxymethyl)-4-methylquinolin-2-yl]benzoic acid?
The canonical SMILES for 4-[7-(hydroxymethyl)-4-methylquinolin-2-yl]benzoic acid is Cc1cc(-c2ccc(C(=O)O)cc2)nc2cc(CO)ccc12.
What is the InChIKey of 4-[7-(hydroxymethyl)-4-methylquinolin-2-yl]benzoic acid?
The InChIKey is IBNXRUNROIYKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-11-8-16(13-3-5-14(6-4-13)18(21)22)19-17-9-12(10-20)2-7-15(11)17/h2-9,20H,10H2,1H3,(H,21,22).
What are the key properties of 4-[7-(hydroxymethyl)-4-methylquinolin-2-yl]benzoic acid?
4-[7-(hydroxymethyl)-4-methylquinolin-2-yl]benzoic acid has a molecular weight of 293.32 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(hydroxymethyl)-4-methylquinolin-2-yl]benzoic acid is sourced from PubChem (CID 171915292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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