3-(oxolan-2-ylmethyl)-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one

C27H28N2O4 — CID 54780068

IUPAC3-(oxolan-2-ylmethyl)-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2ccc(OCCOc3ccccc3)cc2)N1CC1CCCO1
InChIInChI=1S/C27H28N2O4/c30-27-24-10-4-5-11-25(24)28-26(29(27)19-23-9-6-16-31-23)20-12-14-22(15-13-20)33-18-17-32-21-7-2-1-3-8-21/h1-5,7-8,10-15,23,26,28H,6,9,16-19H2
InChIKeyZQUQNBGBNWVIRD-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.89
Rot. Bonds8

About 3-(oxolan-2-ylmethyl)-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one

3-(oxolan-2-ylmethyl)-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 54780068) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethyl)-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-(oxolan-2-ylmethyl)-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
PubChem CID54780068
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name3-(oxolan-2-ylmethyl)-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2ccc(OCCOc3ccccc3)cc2)N1CC1CCCO1
InChIInChI=1S/C27H28N2O4/c30-27-24-10-4-5-11-25(24)28-26(29(27)19-23-9-6-16-31-23)20-12-14-22(15-13-20)33-18-17-32-21-7-2-1-3-8-21/h1-5,7-8,10-15,23,26,28H,6,9,16-19H2
InChIKeyZQUQNBGBNWVIRD-UHFFFAOYSA-N
XLogP4.89
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.89
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

(2R)-2-(4-ethoxyphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 25384421
(2R)-2-(4-methoxyphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41038616
2-[4-(2-methylprop-2-enoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 54780101
(2R)-2-(4-ethylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 25384441
methyl 4-[(2R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-2-yl]benzoate
CID 25337703
3-(oxolan-2-ylmethyl)-2-(4-piperidin-1-ylphenyl)-1,2-dihydroquinazolin-4-one
CID 24512406
(2S)-2-[4-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41082837
2-(2-butoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 54779736
(2R)-2-(3-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 95167778
(2R)-2-(3-fluoro-4-methoxyphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41038506
3-(oxolan-2-ylmethyl)-2-(2-propoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779735
2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 54779756

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethyl)-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-(oxolan-2-ylmethyl)-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one (CID 54780068) is 3-(oxolan-2-ylmethyl)-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-(oxolan-2-ylmethyl)-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-(oxolan-2-ylmethyl)-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2NC(c2ccc(OCCOc3ccccc3)cc2)N1CC1CCCO1.
What is the InChIKey of 3-(oxolan-2-ylmethyl)-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is ZQUQNBGBNWVIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c30-27-24-10-4-5-11-25(24)28-26(29(27)19-23-9-6-16-31-23)20-12-14-22(15-13-20)33-18-17-32-21-7-2-1-3-8-21/h1-5,7-8,10-15,23,26,28H,6,9,16-19H2.
What are the key properties of 3-(oxolan-2-ylmethyl)-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
3-(oxolan-2-ylmethyl)-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 444.53 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethyl)-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 54780068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).