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

C26H28N2O3 — CID 54780096

IUPAC3-butyl-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
SMILESCCCCN1C(=O)c2ccccc2NC1c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C26H28N2O3/c1-2-3-17-28-25(27-24-12-8-7-11-23(24)26(28)29)20-13-15-22(16-14-20)31-19-18-30-21-9-5-4-6-10-21/h4-16,25,27H,2-3,17-19H2,1H3
InChIKeySTBJXCHDIQUGDS-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.51
Rot. Bonds9

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

3-butyl-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 54780096) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 3-butyl-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-butyl-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
PubChem CID54780096
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name3-butyl-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
SMILESCCCCN1C(=O)c2ccccc2NC1c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C26H28N2O3/c1-2-3-17-28-25(27-24-12-8-7-11-23(24)26(28)29)20-13-15-22(16-14-20)31-19-18-30-21-9-5-4-6-10-21/h4-16,25,27H,2-3,17-19H2,1H3
InChIKeySTBJXCHDIQUGDS-UHFFFAOYSA-N
XLogP5.51
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-2-(4-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54780065
3-(3-methoxypropyl)-2-(4-propoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54778728
2-(4-hexoxyphenyl)-3-(2-methoxyethyl)-1,2-dihydroquinazolin-4-one
CID 54778806
2-[4-(2-methoxyethoxy)phenyl]-3-(2-methoxyethyl)-1,2-dihydroquinazolin-4-one
CID 54778826
(2S)-2-(4-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 720958
2-[4-(2-methylpropoxy)phenyl]-3-propyl-1,2-dihydroquinazolin-4-one
CID 54778133
2-(3-butoxyphenyl)-3-ethyl-1,2-dihydroquinazolin-4-one
CID 54778071
2-(2-butoxyphenyl)-3-butyl-1,2-dihydroquinazolin-4-one
CID 54778916
3-(furan-2-ylmethyl)-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54780073
2-(3-butoxyphenyl)-3-methyl-1,2-dihydroquinazolin-4-one
CID 54778277
3-(oxolan-2-ylmethyl)-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54780068
2-[3-(2-ethoxyethoxy)phenyl]-3-(3-methoxypropyl)-1,2-dihydroquinazolin-4-one
CID 54778625

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-butyl-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one (CID 54780096) is 3-butyl-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-butyl-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-butyl-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one is CCCCN1C(=O)c2ccccc2NC1c1ccc(OCCOc2ccccc2)cc1.
What is the InChIKey of 3-butyl-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is STBJXCHDIQUGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-2-3-17-28-25(27-24-12-8-7-11-23(24)26(28)29)20-13-15-22(16-14-20)31-19-18-30-21-9-5-4-6-10-21/h4-16,25,27H,2-3,17-19H2,1H3.
What are the key properties of 3-butyl-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
3-butyl-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 416.52 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 54780096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).