3-(1-ethynylcyclohexyl)-2-phenylquinazolin-4-one

C22H20N2O — CID 5052469

IUPAC3-(1-ethynylcyclohexyl)-2-phenylquinazolin-4-one
SMILESC#CC1(n2c(-c3ccccc3)nc3ccccc3c2=O)CCCCC1
InChIInChI=1S/C22H20N2O/c1-2-22(15-9-4-10-16-22)24-20(17-11-5-3-6-12-17)23-19-14-8-7-13-18(19)21(24)25/h1,3,5-8,11-14H,4,9-10,15-16H2
InChIKeyFYVLWJBDGQLIGV-UHFFFAOYSA-N
MW328.42 g/mol
LogP4.36
Rot. Bonds2

About 3-(1-ethynylcyclohexyl)-2-phenylquinazolin-4-one

3-(1-ethynylcyclohexyl)-2-phenylquinazolin-4-one (PubChem CID 5052469) has the molecular formula C22H20N2O and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-(1-ethynylcyclohexyl)-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-(1-ethynylcyclohexyl)-2-phenylquinazolin-4-one
PubChem CID5052469
Molecular FormulaC22H20N2O
Molecular Weight328.42 g/mol
Exact Mass328.16
IUPAC Name3-(1-ethynylcyclohexyl)-2-phenylquinazolin-4-one
SMILESC#CC1(n2c(-c3ccccc3)nc3ccccc3c2=O)CCCCC1
InChIInChI=1S/C22H20N2O/c1-2-22(15-9-4-10-16-22)24-20(17-11-5-3-6-12-17)23-19-14-8-7-13-18(19)21(24)25/h1,3,5-8,11-14H,4,9-10,15-16H2
InChIKeyFYVLWJBDGQLIGV-UHFFFAOYSA-N
XLogP4.36
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethynylcyclohexyl)-2-phenylquinazolin-4-one?
The IUPAC name of 3-(1-ethynylcyclohexyl)-2-phenylquinazolin-4-one (CID 5052469) is 3-(1-ethynylcyclohexyl)-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-(1-ethynylcyclohexyl)-2-phenylquinazolin-4-one?
The canonical SMILES for 3-(1-ethynylcyclohexyl)-2-phenylquinazolin-4-one is C#CC1(n2c(-c3ccccc3)nc3ccccc3c2=O)CCCCC1.
What is the InChIKey of 3-(1-ethynylcyclohexyl)-2-phenylquinazolin-4-one?
The InChIKey is FYVLWJBDGQLIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O/c1-2-22(15-9-4-10-16-22)24-20(17-11-5-3-6-12-17)23-19-14-8-7-13-18(19)21(24)25/h1,3,5-8,11-14H,4,9-10,15-16H2.
What are the key properties of 3-(1-ethynylcyclohexyl)-2-phenylquinazolin-4-one?
3-(1-ethynylcyclohexyl)-2-phenylquinazolin-4-one has a molecular weight of 328.42 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethynylcyclohexyl)-2-phenylquinazolin-4-one is sourced from PubChem (CID 5052469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).