1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid

C18H15NO4 — CID 1476756

IUPAC1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCOc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1
InChIInChI=1S/C18H15NO4/c1-23-13-8-6-12(7-9-13)10-19-11-15(18(21)22)17(20)14-4-2-3-5-16(14)19/h2-9,11H,10H2,1H3,(H,21,22)
InChIKeyBZBBTGCKPRSPGF-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.76
Rot. Bonds4

About 1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid

1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 1476756) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID1476756
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCOc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1
InChIInChI=1S/C18H15NO4/c1-23-13-8-6-12(7-9-13)10-19-11-15(18(21)22)17(20)14-4-2-3-5-16(14)19/h2-9,11H,10H2,1H3,(H,21,22)
InChIKeyBZBBTGCKPRSPGF-UHFFFAOYSA-N
XLogP2.76
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid (CID 1476756) is 1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid is COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is BZBBTGCKPRSPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-23-13-8-6-12(7-9-13)10-19-11-15(18(21)22)17(20)14-4-2-3-5-16(14)19/h2-9,11H,10H2,1H3,(H,21,22).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 309.32 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 1476756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).