2-(4-butan-2-yloxyphenyl)-2-ethyl-3-(3-methoxypropyl)-1H-quinazolin-4-one

C24H32N2O3 — CID 54778267

IUPAC2-(4-butan-2-yloxyphenyl)-2-ethyl-3-(3-methoxypropyl)-1H-quinazolin-4-one
SMILESCCC(C)Oc1ccc(C2(CC)Nc3ccccc3C(=O)N2CCCOC)cc1
InChIInChI=1S/C24H32N2O3/c1-5-18(3)29-20-14-12-19(13-15-20)24(6-2)25-22-11-8-7-10-21(22)23(27)26(24)16-9-17-28-4/h7-8,10-15,18,25H,5-6,9,16-17H2,1-4H3
InChIKeyAOQHUULXZNXGOW-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.03
Rot. Bonds9

About 2-(4-butan-2-yloxyphenyl)-2-ethyl-3-(3-methoxypropyl)-1H-quinazolin-4-one

2-(4-butan-2-yloxyphenyl)-2-ethyl-3-(3-methoxypropyl)-1H-quinazolin-4-one (PubChem CID 54778267) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-(4-butan-2-yloxyphenyl)-2-ethyl-3-(3-methoxypropyl)-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-(4-butan-2-yloxyphenyl)-2-ethyl-3-(3-methoxypropyl)-1H-quinazolin-4-one
PubChem CID54778267
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name2-(4-butan-2-yloxyphenyl)-2-ethyl-3-(3-methoxypropyl)-1H-quinazolin-4-one
SMILESCCC(C)Oc1ccc(C2(CC)Nc3ccccc3C(=O)N2CCCOC)cc1
InChIInChI=1S/C24H32N2O3/c1-5-18(3)29-20-14-12-19(13-15-20)24(6-2)25-22-11-8-7-10-21(22)23(27)26(24)16-9-17-28-4/h7-8,10-15,18,25H,5-6,9,16-17H2,1-4H3
InChIKeyAOQHUULXZNXGOW-UHFFFAOYSA-N
XLogP5.03
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.03
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-yloxyphenyl)-2-ethyl-3-(3-methoxypropyl)-1H-quinazolin-4-one?
The IUPAC name of 2-(4-butan-2-yloxyphenyl)-2-ethyl-3-(3-methoxypropyl)-1H-quinazolin-4-one (CID 54778267) is 2-(4-butan-2-yloxyphenyl)-2-ethyl-3-(3-methoxypropyl)-1H-quinazolin-4-one.
What is the SMILES notation for 2-(4-butan-2-yloxyphenyl)-2-ethyl-3-(3-methoxypropyl)-1H-quinazolin-4-one?
The canonical SMILES for 2-(4-butan-2-yloxyphenyl)-2-ethyl-3-(3-methoxypropyl)-1H-quinazolin-4-one is CCC(C)Oc1ccc(C2(CC)Nc3ccccc3C(=O)N2CCCOC)cc1.
What is the InChIKey of 2-(4-butan-2-yloxyphenyl)-2-ethyl-3-(3-methoxypropyl)-1H-quinazolin-4-one?
The InChIKey is AOQHUULXZNXGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-5-18(3)29-20-14-12-19(13-15-20)24(6-2)25-22-11-8-7-10-21(22)23(27)26(24)16-9-17-28-4/h7-8,10-15,18,25H,5-6,9,16-17H2,1-4H3.
What are the key properties of 2-(4-butan-2-yloxyphenyl)-2-ethyl-3-(3-methoxypropyl)-1H-quinazolin-4-one?
2-(4-butan-2-yloxyphenyl)-2-ethyl-3-(3-methoxypropyl)-1H-quinazolin-4-one has a molecular weight of 396.53 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-yloxyphenyl)-2-ethyl-3-(3-methoxypropyl)-1H-quinazolin-4-one is sourced from PubChem (CID 54778267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).