2-[4-(2-methoxyethoxy)phenyl]-2-methyl-3-(oxolan-2-ylmethyl)-1H-quinazolin-4-one

C23H28N2O4 — CID 54779784

IUPAC2-[4-(2-methoxyethoxy)phenyl]-2-methyl-3-(oxolan-2-ylmethyl)-1H-quinazolin-4-one
SMILESCOCCOc1ccc(C2(C)Nc3ccccc3C(=O)N2CC2CCCO2)cc1
InChIInChI=1S/C23H28N2O4/c1-23(17-9-11-18(12-10-17)29-15-14-27-2)24-21-8-4-3-7-20(21)22(26)25(23)16-19-6-5-13-28-19/h3-4,7-12,19,24H,5-6,13-16H2,1-2H3
InChIKeyHRVLJUXWULCZDZ-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.63
Rot. Bonds7

About 2-[4-(2-methoxyethoxy)phenyl]-2-methyl-3-(oxolan-2-ylmethyl)-1H-quinazolin-4-one

2-[4-(2-methoxyethoxy)phenyl]-2-methyl-3-(oxolan-2-ylmethyl)-1H-quinazolin-4-one (PubChem CID 54779784) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[4-(2-methoxyethoxy)phenyl]-2-methyl-3-(oxolan-2-ylmethyl)-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(2-methoxyethoxy)phenyl]-2-methyl-3-(oxolan-2-ylmethyl)-1H-quinazolin-4-one
PubChem CID54779784
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name2-[4-(2-methoxyethoxy)phenyl]-2-methyl-3-(oxolan-2-ylmethyl)-1H-quinazolin-4-one
SMILESCOCCOc1ccc(C2(C)Nc3ccccc3C(=O)N2CC2CCCO2)cc1
InChIInChI=1S/C23H28N2O4/c1-23(17-9-11-18(12-10-17)29-15-14-27-2)24-21-8-4-3-7-20(21)22(26)25(23)16-19-6-5-13-28-19/h3-4,7-12,19,24H,5-6,13-16H2,1-2H3
InChIKeyHRVLJUXWULCZDZ-UHFFFAOYSA-N
XLogP3.63
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(oxolan-2-ylmethyl)-2-(2-prop-2-enoxyphenyl)-1H-quinazolin-4-one
CID 54780423
3-(3-methoxypropyl)-2-methyl-2-[2-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one
CID 54778667
3-(3-methoxypropyl)-2-methyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one
CID 54778314
3-(oxolan-2-ylmethyl)spiro[1H-quinazoline-2,4'-thiane]-4-one
CID 47013379
3-[[(2S)-oxolan-2-yl]methyl]spiro[1H-quinazoline-2,4'-thiane]-4-one
CID 32967722
2-methyl-2-[3-(oxolan-2-ylmethoxy)phenyl]-3-propyl-1H-quinazolin-4-one
CID 54777762
3-(oxolan-2-ylmethyl)-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54780068
3-(3-methoxypropyl)-2-methyl-2-[4-(2-methylpropoxy)phenyl]-1H-quinazolin-4-one
CID 54778341
3-benzyl-2-methyl-2-[4-(3-phenylpropoxy)phenyl]-1H-quinazolin-4-one
CID 54780494
3-butyl-2-(4-hexoxyphenyl)-2-methyl-1H-quinazolin-4-one
CID 54778476
3-butan-2-yl-2-ethyl-2-[4-(oxolan-2-ylmethoxy)phenyl]-1H-quinazolin-4-one
CID 54779143
(2R)-2-(4-ethoxyphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 25384421

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyethoxy)phenyl]-2-methyl-3-(oxolan-2-ylmethyl)-1H-quinazolin-4-one?
The IUPAC name of 2-[4-(2-methoxyethoxy)phenyl]-2-methyl-3-(oxolan-2-ylmethyl)-1H-quinazolin-4-one (CID 54779784) is 2-[4-(2-methoxyethoxy)phenyl]-2-methyl-3-(oxolan-2-ylmethyl)-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-(2-methoxyethoxy)phenyl]-2-methyl-3-(oxolan-2-ylmethyl)-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-(2-methoxyethoxy)phenyl]-2-methyl-3-(oxolan-2-ylmethyl)-1H-quinazolin-4-one is COCCOc1ccc(C2(C)Nc3ccccc3C(=O)N2CC2CCCO2)cc1.
What is the InChIKey of 2-[4-(2-methoxyethoxy)phenyl]-2-methyl-3-(oxolan-2-ylmethyl)-1H-quinazolin-4-one?
The InChIKey is HRVLJUXWULCZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-23(17-9-11-18(12-10-17)29-15-14-27-2)24-21-8-4-3-7-20(21)22(26)25(23)16-19-6-5-13-28-19/h3-4,7-12,19,24H,5-6,13-16H2,1-2H3.
What are the key properties of 2-[4-(2-methoxyethoxy)phenyl]-2-methyl-3-(oxolan-2-ylmethyl)-1H-quinazolin-4-one?
2-[4-(2-methoxyethoxy)phenyl]-2-methyl-3-(oxolan-2-ylmethyl)-1H-quinazolin-4-one has a molecular weight of 396.49 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyethoxy)phenyl]-2-methyl-3-(oxolan-2-ylmethyl)-1H-quinazolin-4-one is sourced from PubChem (CID 54779784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).