4-(2-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one

C21H20N2O2 — CID 23804541

IUPAC4-(2-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
SMILESC=CCOc1ccccc1C1NC(=O)NC2=C1CCc1ccccc12
InChIInChI=1S/C21H20N2O2/c1-2-13-25-18-10-6-5-9-16(18)20-17-12-11-14-7-3-4-8-15(14)19(17)22-21(24)23-20/h2-10,20H,1,11-13H2,(H2,22,23,24)
InChIKeyNUWLGGGDYZTCCV-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.96
Rot. Bonds4

About 4-(2-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one

4-(2-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one (PubChem CID 23804541) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-(2-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one.

Molecular Properties

Compound Name4-(2-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
PubChem CID23804541
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name4-(2-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
SMILESC=CCOc1ccccc1C1NC(=O)NC2=C1CCc1ccccc12
InChIInChI=1S/C21H20N2O2/c1-2-13-25-18-10-6-5-9-16(18)20-17-12-11-14-7-3-4-8-15(14)19(17)22-21(24)23-20/h2-10,20H,1,11-13H2,(H2,22,23,24)
InChIKeyNUWLGGGDYZTCCV-UHFFFAOYSA-N
XLogP3.96
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-(2-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one?
The IUPAC name of 4-(2-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one (CID 23804541) is 4-(2-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one.
What is the SMILES notation for 4-(2-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one?
The canonical SMILES for 4-(2-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one is C=CCOc1ccccc1C1NC(=O)NC2=C1CCc1ccccc12.
What is the InChIKey of 4-(2-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one?
The InChIKey is NUWLGGGDYZTCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-2-13-25-18-10-6-5-9-16(18)20-17-12-11-14-7-3-4-8-15(14)19(17)22-21(24)23-20/h2-10,20H,1,11-13H2,(H2,22,23,24).
What are the key properties of 4-(2-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one?
4-(2-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one has a molecular weight of 332.40 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one is sourced from PubChem (CID 23804541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).