2-(3-butoxy-4-fluorophenyl)-3H-quinazolin-4-one

C18H17FN2O2 — CID 168551083

IUPAC2-(3-butoxy-4-fluorophenyl)-3H-quinazolin-4-one
SMILESCCCCOc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1F
InChIInChI=1S/C18H17FN2O2/c1-2-3-10-23-16-11-12(8-9-14(16)19)17-20-15-7-5-4-6-13(15)18(22)21-17/h4-9,11H,2-3,10H2,1H3,(H,20,21,22)
InChIKeyUWRCEJYBQQCDEV-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.91
Rot. Bonds5

About 2-(3-butoxy-4-fluorophenyl)-3H-quinazolin-4-one

2-(3-butoxy-4-fluorophenyl)-3H-quinazolin-4-one (PubChem CID 168551083) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-(3-butoxy-4-fluorophenyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(3-butoxy-4-fluorophenyl)-3H-quinazolin-4-one
PubChem CID168551083
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Name2-(3-butoxy-4-fluorophenyl)-3H-quinazolin-4-one
SMILESCCCCOc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1F
InChIInChI=1S/C18H17FN2O2/c1-2-3-10-23-16-11-12(8-9-14(16)19)17-20-15-7-5-4-6-13(15)18(22)21-17/h4-9,11H,2-3,10H2,1H3,(H,20,21,22)
InChIKeyUWRCEJYBQQCDEV-UHFFFAOYSA-N
XLogP3.91
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluoro-3-pentoxyphenyl)-3H-quinazolin-4-one
CID 168551050
2-(4-methyl-3-pentoxyphenyl)-3H-quinazolin-4-one
CID 168551335
2-(3-chloro-4-propoxyphenyl)-3H-quinazolin-4-one
CID 168551941
2-(4-ethoxy-3-methylphenyl)-3H-quinazolin-4-one
CID 168551046
2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3H-quinazolin-4-one
CID 137085073
2-[4-(3-methoxypropoxy)phenyl]-3H-quinazolin-4-one
CID 168551806
2-butoxy-3H-quinazolin-4-one
CID 136999718
2-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one
CID 168551388
2-(2-butoxy-3-methoxyphenyl)-3H-quinazolin-4-one
CID 168552065
2-(3-chloro-4-ethoxy-5-fluorophenyl)-3H-quinazolin-4-one
CID 168552141
[2-ethoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] 4-chlorobenzoate
CID 168552283
2-[3-fluoro-4-(propan-2-yloxymethyl)phenyl]-3H-quinazolin-4-one
CID 168551226

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxy-4-fluorophenyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(3-butoxy-4-fluorophenyl)-3H-quinazolin-4-one (CID 168551083) is 2-(3-butoxy-4-fluorophenyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(3-butoxy-4-fluorophenyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(3-butoxy-4-fluorophenyl)-3H-quinazolin-4-one is CCCCOc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1F.
What is the InChIKey of 2-(3-butoxy-4-fluorophenyl)-3H-quinazolin-4-one?
The InChIKey is UWRCEJYBQQCDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-2-3-10-23-16-11-12(8-9-14(16)19)17-20-15-7-5-4-6-13(15)18(22)21-17/h4-9,11H,2-3,10H2,1H3,(H,20,21,22).
What are the key properties of 2-(3-butoxy-4-fluorophenyl)-3H-quinazolin-4-one?
2-(3-butoxy-4-fluorophenyl)-3H-quinazolin-4-one has a molecular weight of 312.34 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxy-4-fluorophenyl)-3H-quinazolin-4-one is sourced from PubChem (CID 168551083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).