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

C17H18N2O4 — CID 47019340

IUPAC2-(3,4-dihydroxyphenyl)-3-(2-methoxyethyl)-1,2-dihydroquinazolin-4-one
SMILESCOCCN1C(=O)c2ccccc2NC1c1ccc(O)c(O)c1
InChIInChI=1S/C17H18N2O4/c1-23-9-8-19-16(11-6-7-14(20)15(21)10-11)18-13-5-3-2-4-12(13)17(19)22/h2-7,10,16,18,20-21H,8-9H2,1H3
InChIKeyKEZSSFMVCGIJMN-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.31
Rot. Bonds4

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

2-(3,4-dihydroxyphenyl)-3-(2-methoxyethyl)-1,2-dihydroquinazolin-4-one (PubChem CID 47019340) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3-(2-methoxyethyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-3-(2-methoxyethyl)-1,2-dihydroquinazolin-4-one
PubChem CID47019340
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-(3,4-dihydroxyphenyl)-3-(2-methoxyethyl)-1,2-dihydroquinazolin-4-one
SMILESCOCCN1C(=O)c2ccccc2NC1c1ccc(O)c(O)c1
InChIInChI=1S/C17H18N2O4/c1-23-9-8-19-16(11-6-7-14(20)15(21)10-11)18-13-5-3-2-4-12(13)17(19)22/h2-7,10,16,18,20-21H,8-9H2,1H3
InChIKeyKEZSSFMVCGIJMN-UHFFFAOYSA-N
XLogP2.31
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-methoxyethyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-3-(2-methoxyethyl)-1,2-dihydroquinazolin-4-one (CID 47019340) is 2-(3,4-dihydroxyphenyl)-3-(2-methoxyethyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3-(2-methoxyethyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3-(2-methoxyethyl)-1,2-dihydroquinazolin-4-one is COCCN1C(=O)c2ccccc2NC1c1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3-(2-methoxyethyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is KEZSSFMVCGIJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-23-9-8-19-16(11-6-7-14(20)15(21)10-11)18-13-5-3-2-4-12(13)17(19)22/h2-7,10,16,18,20-21H,8-9H2,1H3.
What are the key properties of 2-(3,4-dihydroxyphenyl)-3-(2-methoxyethyl)-1,2-dihydroquinazolin-4-one?
2-(3,4-dihydroxyphenyl)-3-(2-methoxyethyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 314.34 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-3-(2-methoxyethyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 47019340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).