6-(4-oxo-3-propylquinazolin-2-yl)oxyhexanoic acid

C17H22N2O4 — CID 171716057

IUPAC6-(4-oxo-3-propylquinazolin-2-yl)oxyhexanoic acid
SMILESCCCn1c(OCCCCCC(=O)O)nc2ccccc2c1=O
InChIInChI=1S/C17H22N2O4/c1-2-11-19-16(22)13-8-5-6-9-14(13)18-17(19)23-12-7-3-4-10-15(20)21/h5-6,8-9H,2-4,7,10-12H2,1H3,(H,20,21)
InChIKeySCAGEPDGYDAXEJ-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.83
Rot. Bonds9

About 6-(4-oxo-3-propylquinazolin-2-yl)oxyhexanoic acid

6-(4-oxo-3-propylquinazolin-2-yl)oxyhexanoic acid (PubChem CID 171716057) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 6-(4-oxo-3-propylquinazolin-2-yl)oxyhexanoic acid.

Molecular Properties

Compound Name6-(4-oxo-3-propylquinazolin-2-yl)oxyhexanoic acid
PubChem CID171716057
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name6-(4-oxo-3-propylquinazolin-2-yl)oxyhexanoic acid
SMILESCCCn1c(OCCCCCC(=O)O)nc2ccccc2c1=O
InChIInChI=1S/C17H22N2O4/c1-2-11-19-16(22)13-8-5-6-9-14(13)18-17(19)23-12-7-3-4-10-15(20)21/h5-6,8-9H,2-4,7,10-12H2,1H3,(H,20,21)
InChIKeySCAGEPDGYDAXEJ-UHFFFAOYSA-N
XLogP2.83
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-oxo-3-propylquinazolin-2-yl)oxyhexanoic acid?
The IUPAC name of 6-(4-oxo-3-propylquinazolin-2-yl)oxyhexanoic acid (CID 171716057) is 6-(4-oxo-3-propylquinazolin-2-yl)oxyhexanoic acid.
What is the SMILES notation for 6-(4-oxo-3-propylquinazolin-2-yl)oxyhexanoic acid?
The canonical SMILES for 6-(4-oxo-3-propylquinazolin-2-yl)oxyhexanoic acid is CCCn1c(OCCCCCC(=O)O)nc2ccccc2c1=O.
What is the InChIKey of 6-(4-oxo-3-propylquinazolin-2-yl)oxyhexanoic acid?
The InChIKey is SCAGEPDGYDAXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-2-11-19-16(22)13-8-5-6-9-14(13)18-17(19)23-12-7-3-4-10-15(20)21/h5-6,8-9H,2-4,7,10-12H2,1H3,(H,20,21).
What are the key properties of 6-(4-oxo-3-propylquinazolin-2-yl)oxyhexanoic acid?
6-(4-oxo-3-propylquinazolin-2-yl)oxyhexanoic acid has a molecular weight of 318.37 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-oxo-3-propylquinazolin-2-yl)oxyhexanoic acid is sourced from PubChem (CID 171716057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).