2-(3,4,5-trimethoxyphenyl)-3H-quinazolin-4-one

C17H16N2O4 — CID 135470028

IUPAC2-(3,4,5-trimethoxyphenyl)-3H-quinazolin-4-one
SMILESCOc1cc(-c2nc3ccccc3c(=O)[nH]2)cc(OC)c1OC
InChIInChI=1S/C17H16N2O4/c1-21-13-8-10(9-14(22-2)15(13)23-3)16-18-12-7-5-4-6-11(12)17(20)19-16/h4-9H,1-3H3,(H,18,19,20)
InChIKeyJEYDRCKHKAQDDS-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.62
Rot. Bonds4

About 2-(3,4,5-trimethoxyphenyl)-3H-quinazolin-4-one

2-(3,4,5-trimethoxyphenyl)-3H-quinazolin-4-one (PubChem CID 135470028) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxyphenyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(3,4,5-trimethoxyphenyl)-3H-quinazolin-4-one
PubChem CID135470028
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name2-(3,4,5-trimethoxyphenyl)-3H-quinazolin-4-one
SMILESCOc1cc(-c2nc3ccccc3c(=O)[nH]2)cc(OC)c1OC
InChIInChI=1S/C17H16N2O4/c1-21-13-8-10(9-14(22-2)15(13)23-3)16-18-12-7-5-4-6-11(12)17(20)19-16/h4-9H,1-3H3,(H,18,19,20)
InChIKeyJEYDRCKHKAQDDS-UHFFFAOYSA-N
XLogP2.62
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethoxyphenyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(3,4,5-trimethoxyphenyl)-3H-quinazolin-4-one (CID 135470028) is 2-(3,4,5-trimethoxyphenyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(3,4,5-trimethoxyphenyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(3,4,5-trimethoxyphenyl)-3H-quinazolin-4-one is COc1cc(-c2nc3ccccc3c(=O)[nH]2)cc(OC)c1OC.
What is the InChIKey of 2-(3,4,5-trimethoxyphenyl)-3H-quinazolin-4-one?
The InChIKey is JEYDRCKHKAQDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-21-13-8-10(9-14(22-2)15(13)23-3)16-18-12-7-5-4-6-11(12)17(20)19-16/h4-9H,1-3H3,(H,18,19,20).
What are the key properties of 2-(3,4,5-trimethoxyphenyl)-3H-quinazolin-4-one?
2-(3,4,5-trimethoxyphenyl)-3H-quinazolin-4-one has a molecular weight of 312.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethoxyphenyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135470028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).