2-(3-chloro-4-prop-2-enoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one

C17H15ClN2O2 — CID 75419407

IUPAC2-(3-chloro-4-prop-2-enoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
SMILESC=CCOc1ccc(C2NC(=O)c3ccccc3N2)cc1Cl
InChIInChI=1S/C17H15ClN2O2/c1-2-9-22-15-8-7-11(10-13(15)18)16-19-14-6-4-3-5-12(14)17(21)20-16/h2-8,10,16,19H,1,9H2,(H,20,21)
InChIKeySGEMZDWIAVAGNR-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.76
Rot. Bonds4

About 2-(3-chloro-4-prop-2-enoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one

2-(3-chloro-4-prop-2-enoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 75419407) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 2-(3-chloro-4-prop-2-enoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-(3-chloro-4-prop-2-enoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
PubChem CID75419407
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name2-(3-chloro-4-prop-2-enoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
SMILESC=CCOc1ccc(C2NC(=O)c3ccccc3N2)cc1Cl
InChIInChI=1S/C17H15ClN2O2/c1-2-9-22-15-8-7-11(10-13(15)18)16-19-14-6-4-3-5-12(14)17(21)20-16/h2-8,10,16,19H,1,9H2,(H,20,21)
InChIKeySGEMZDWIAVAGNR-UHFFFAOYSA-N
XLogP3.76
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-prop-2-enoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-(3-chloro-4-prop-2-enoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one (CID 75419407) is 2-(3-chloro-4-prop-2-enoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-(3-chloro-4-prop-2-enoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-(3-chloro-4-prop-2-enoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one is C=CCOc1ccc(C2NC(=O)c3ccccc3N2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-prop-2-enoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is SGEMZDWIAVAGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c1-2-9-22-15-8-7-11(10-13(15)18)16-19-14-6-4-3-5-12(14)17(21)20-16/h2-8,10,16,19H,1,9H2,(H,20,21).
What are the key properties of 2-(3-chloro-4-prop-2-enoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one?
2-(3-chloro-4-prop-2-enoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 314.77 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-prop-2-enoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 75419407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).