2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-quinazolin-4-one

C19H16N2O2 — CID 168550883

IUPAC2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-quinazolin-4-one
SMILESCC(C)(O)C#Cc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C19H16N2O2/c1-19(2,23)12-11-13-7-9-14(10-8-13)17-20-16-6-4-3-5-15(16)18(22)21-17/h3-10,23H,1-2H3,(H,20,21,22)
InChIKeyKXKXALQHKDSBTH-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.71
Rot. Bonds1

About 2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-quinazolin-4-one

2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-quinazolin-4-one (PubChem CID 168550883) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-quinazolin-4-one
PubChem CID168550883
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-quinazolin-4-one
SMILESCC(C)(O)C#Cc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C19H16N2O2/c1-19(2,23)12-11-13-7-9-14(10-8-13)17-20-16-6-4-3-5-15(16)18(22)21-17/h3-10,23H,1-2H3,(H,20,21,22)
InChIKeyKXKXALQHKDSBTH-UHFFFAOYSA-N
XLogP2.71
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylphenyl)-3H-quinazolin-4-one
CID 135443955
2-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543043
2-(4-bromophenyl)-3H-quinazolin-4-one
CID 135421564
2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-3H-quinazolin-4-one
CID 137045271
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
methyl 4-(4-oxo-3H-quinazolin-2-yl)benzoate
CID 135476431
4-[N-methyl-4-(4-oxo-3H-quinazolin-2-yl)anilino]benzonitrile
CID 168552766
2-[4-(4-methylphenoxy)phenyl]-3H-quinazolin-4-one
CID 168552737
2-[4-(3,5-dichlorophenyl)phenyl]-3H-quinazolin-4-one
CID 168551464
3-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]prop-2-enoic acid
CID 168551832
2-[4-[1-(dimethylamino)ethyl]phenyl]-3H-quinazolin-4-one
CID 168550887
2-[4-(3-methoxypropoxy)phenyl]-3H-quinazolin-4-one
CID 168551806

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-quinazolin-4-one (CID 168550883) is 2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-quinazolin-4-one is CC(C)(O)C#Cc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-quinazolin-4-one?
The InChIKey is KXKXALQHKDSBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2/c1-19(2,23)12-11-13-7-9-14(10-8-13)17-20-16-6-4-3-5-15(16)18(22)21-17/h3-10,23H,1-2H3,(H,20,21,22).
What are the key properties of 2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-quinazolin-4-one?
2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-quinazolin-4-one has a molecular weight of 304.35 g/mol, XLogP of 2.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 168550883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).