2-(4-acetyloxyphenyl)quinoline-3-carboxylic acid

C18H13NO4 — CID 67205702

IUPAC2-(4-acetyloxyphenyl)quinoline-3-carboxylic acid
SMILESCC(=O)Oc1ccc(-c2nc3ccccc3cc2C(=O)O)cc1
InChIInChI=1S/C18H13NO4/c1-11(20)23-14-8-6-12(7-9-14)17-15(18(21)22)10-13-4-2-3-5-16(13)19-17/h2-10H,1H3,(H,21,22)
InChIKeyPKLLBSHTHFKPHO-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.53
Rot. Bonds3

About 2-(4-acetyloxyphenyl)quinoline-3-carboxylic acid

2-(4-acetyloxyphenyl)quinoline-3-carboxylic acid (PubChem CID 67205702) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-(4-acetyloxyphenyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-acetyloxyphenyl)quinoline-3-carboxylic acid
PubChem CID67205702
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name2-(4-acetyloxyphenyl)quinoline-3-carboxylic acid
SMILESCC(=O)Oc1ccc(-c2nc3ccccc3cc2C(=O)O)cc1
InChIInChI=1S/C18H13NO4/c1-11(20)23-14-8-6-12(7-9-14)17-15(18(21)22)10-13-4-2-3-5-16(13)19-17/h2-10H,1H3,(H,21,22)
InChIKeyPKLLBSHTHFKPHO-UHFFFAOYSA-N
XLogP3.53
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyloxyphenyl)quinoline-3-carboxylic acid?
The IUPAC name of 2-(4-acetyloxyphenyl)quinoline-3-carboxylic acid (CID 67205702) is 2-(4-acetyloxyphenyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 2-(4-acetyloxyphenyl)quinoline-3-carboxylic acid?
The canonical SMILES for 2-(4-acetyloxyphenyl)quinoline-3-carboxylic acid is CC(=O)Oc1ccc(-c2nc3ccccc3cc2C(=O)O)cc1.
What is the InChIKey of 2-(4-acetyloxyphenyl)quinoline-3-carboxylic acid?
The InChIKey is PKLLBSHTHFKPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c1-11(20)23-14-8-6-12(7-9-14)17-15(18(21)22)10-13-4-2-3-5-16(13)19-17/h2-10H,1H3,(H,21,22).
What are the key properties of 2-(4-acetyloxyphenyl)quinoline-3-carboxylic acid?
2-(4-acetyloxyphenyl)quinoline-3-carboxylic acid has a molecular weight of 307.31 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyloxyphenyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 67205702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).