2-(3,4-dihydroxyphenyl)-3-ethyl-1,2-dihydroquinazolin-4-one

C16H16N2O3 — CID 47030381

IUPAC2-(3,4-dihydroxyphenyl)-3-ethyl-1,2-dihydroquinazolin-4-one
SMILESCCN1C(=O)c2ccccc2NC1c1ccc(O)c(O)c1
InChIInChI=1S/C16H16N2O3/c1-2-18-15(10-7-8-13(19)14(20)9-10)17-12-6-4-3-5-11(12)16(18)21/h3-9,15,17,19-20H,2H2,1H3
InChIKeyFXQZNQGOFZLLRM-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.68
Rot. Bonds2

About 2-(3,4-dihydroxyphenyl)-3-ethyl-1,2-dihydroquinazolin-4-one

2-(3,4-dihydroxyphenyl)-3-ethyl-1,2-dihydroquinazolin-4-one (PubChem CID 47030381) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3-ethyl-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-3-ethyl-1,2-dihydroquinazolin-4-one
PubChem CID47030381
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name2-(3,4-dihydroxyphenyl)-3-ethyl-1,2-dihydroquinazolin-4-one
SMILESCCN1C(=O)c2ccccc2NC1c1ccc(O)c(O)c1
InChIInChI=1S/C16H16N2O3/c1-2-18-15(10-7-8-13(19)14(20)9-10)17-12-6-4-3-5-11(12)16(18)21/h3-9,15,17,19-20H,2H2,1H3
InChIKeyFXQZNQGOFZLLRM-UHFFFAOYSA-N
XLogP2.68
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-3-ethyl-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-3-ethyl-1,2-dihydroquinazolin-4-one (CID 47030381) is 2-(3,4-dihydroxyphenyl)-3-ethyl-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3-ethyl-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3-ethyl-1,2-dihydroquinazolin-4-one is CCN1C(=O)c2ccccc2NC1c1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3-ethyl-1,2-dihydroquinazolin-4-one?
The InChIKey is FXQZNQGOFZLLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-2-18-15(10-7-8-13(19)14(20)9-10)17-12-6-4-3-5-11(12)16(18)21/h3-9,15,17,19-20H,2H2,1H3.
What are the key properties of 2-(3,4-dihydroxyphenyl)-3-ethyl-1,2-dihydroquinazolin-4-one?
2-(3,4-dihydroxyphenyl)-3-ethyl-1,2-dihydroquinazolin-4-one has a molecular weight of 284.31 g/mol, XLogP of 2.68, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-3-ethyl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 47030381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).