3-butan-2-yl-2-[4-(2-ethoxyethoxy)phenyl]-2-ethyl-1H-quinazolin-4-one

C24H32N2O3 — CID 54779142

IUPAC3-butan-2-yl-2-[4-(2-ethoxyethoxy)phenyl]-2-ethyl-1H-quinazolin-4-one
SMILESCCOCCOc1ccc(C2(CC)Nc3ccccc3C(=O)N2C(C)CC)cc1
InChIInChI=1S/C24H32N2O3/c1-5-18(4)26-23(27)21-10-8-9-11-22(21)25-24(26,6-2)19-12-14-20(15-13-19)29-17-16-28-7-3/h8-15,18,25H,5-7,16-17H2,1-4H3
InChIKeyHTHJOJILAFLTFU-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.03
Rot. Bonds9

About 3-butan-2-yl-2-[4-(2-ethoxyethoxy)phenyl]-2-ethyl-1H-quinazolin-4-one

3-butan-2-yl-2-[4-(2-ethoxyethoxy)phenyl]-2-ethyl-1H-quinazolin-4-one (PubChem CID 54779142) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is 3-butan-2-yl-2-[4-(2-ethoxyethoxy)phenyl]-2-ethyl-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-butan-2-yl-2-[4-(2-ethoxyethoxy)phenyl]-2-ethyl-1H-quinazolin-4-one
PubChem CID54779142
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name3-butan-2-yl-2-[4-(2-ethoxyethoxy)phenyl]-2-ethyl-1H-quinazolin-4-one
SMILESCCOCCOc1ccc(C2(CC)Nc3ccccc3C(=O)N2C(C)CC)cc1
InChIInChI=1S/C24H32N2O3/c1-5-18(4)26-23(27)21-10-8-9-11-22(21)25-24(26,6-2)19-12-14-20(15-13-19)29-17-16-28-7-3/h8-15,18,25H,5-7,16-17H2,1-4H3
InChIKeyHTHJOJILAFLTFU-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 3-butan-2-yl-2-[4-(2-ethoxyethoxy)phenyl]-2-ethyl-1H-quinazolin-4-one?
The IUPAC name of 3-butan-2-yl-2-[4-(2-ethoxyethoxy)phenyl]-2-ethyl-1H-quinazolin-4-one (CID 54779142) is 3-butan-2-yl-2-[4-(2-ethoxyethoxy)phenyl]-2-ethyl-1H-quinazolin-4-one.
What is the SMILES notation for 3-butan-2-yl-2-[4-(2-ethoxyethoxy)phenyl]-2-ethyl-1H-quinazolin-4-one?
The canonical SMILES for 3-butan-2-yl-2-[4-(2-ethoxyethoxy)phenyl]-2-ethyl-1H-quinazolin-4-one is CCOCCOc1ccc(C2(CC)Nc3ccccc3C(=O)N2C(C)CC)cc1.
What is the InChIKey of 3-butan-2-yl-2-[4-(2-ethoxyethoxy)phenyl]-2-ethyl-1H-quinazolin-4-one?
The InChIKey is HTHJOJILAFLTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-5-18(4)26-23(27)21-10-8-9-11-22(21)25-24(26,6-2)19-12-14-20(15-13-19)29-17-16-28-7-3/h8-15,18,25H,5-7,16-17H2,1-4H3.
What are the key properties of 3-butan-2-yl-2-[4-(2-ethoxyethoxy)phenyl]-2-ethyl-1H-quinazolin-4-one?
3-butan-2-yl-2-[4-(2-ethoxyethoxy)phenyl]-2-ethyl-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 3-butan-2-yl-2-[4-(2-ethoxyethoxy)phenyl]-2-ethyl-1H-quinazolin-4-one is sourced from PubChem (CID 54779142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).