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

C23H30N2O3 — CID 54779210

IUPAC3-butan-2-yl-2-[3-(2-ethoxyethoxy)phenyl]-2-methyl-1H-quinazolin-4-one
SMILESCCOCCOc1cccc(C2(C)Nc3ccccc3C(=O)N2C(C)CC)c1
InChIInChI=1S/C23H30N2O3/c1-5-17(3)25-22(26)20-12-7-8-13-21(20)24-23(25,4)18-10-9-11-19(16-18)28-15-14-27-6-2/h7-13,16-17,24H,5-6,14-15H2,1-4H3
InChIKeyFMFHJTMCZXSSIS-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.64
Rot. Bonds8

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

3-butan-2-yl-2-[3-(2-ethoxyethoxy)phenyl]-2-methyl-1H-quinazolin-4-one (PubChem CID 54779210) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 3-butan-2-yl-2-[3-(2-ethoxyethoxy)phenyl]-2-methyl-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-butan-2-yl-2-[3-(2-ethoxyethoxy)phenyl]-2-methyl-1H-quinazolin-4-one
PubChem CID54779210
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name3-butan-2-yl-2-[3-(2-ethoxyethoxy)phenyl]-2-methyl-1H-quinazolin-4-one
SMILESCCOCCOc1cccc(C2(C)Nc3ccccc3C(=O)N2C(C)CC)c1
InChIInChI=1S/C23H30N2O3/c1-5-17(3)25-22(26)20-12-7-8-13-21(20)24-23(25,4)18-10-9-11-19(16-18)28-15-14-27-6-2/h7-13,16-17,24H,5-6,14-15H2,1-4H3
InChIKeyFMFHJTMCZXSSIS-UHFFFAOYSA-N
XLogP4.64
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.64
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-[3-(2-ethoxyethoxy)phenyl]-2-methyl-1H-quinazolin-4-one?
The IUPAC name of 3-butan-2-yl-2-[3-(2-ethoxyethoxy)phenyl]-2-methyl-1H-quinazolin-4-one (CID 54779210) is 3-butan-2-yl-2-[3-(2-ethoxyethoxy)phenyl]-2-methyl-1H-quinazolin-4-one.
What is the SMILES notation for 3-butan-2-yl-2-[3-(2-ethoxyethoxy)phenyl]-2-methyl-1H-quinazolin-4-one?
The canonical SMILES for 3-butan-2-yl-2-[3-(2-ethoxyethoxy)phenyl]-2-methyl-1H-quinazolin-4-one is CCOCCOc1cccc(C2(C)Nc3ccccc3C(=O)N2C(C)CC)c1.
What is the InChIKey of 3-butan-2-yl-2-[3-(2-ethoxyethoxy)phenyl]-2-methyl-1H-quinazolin-4-one?
The InChIKey is FMFHJTMCZXSSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-5-17(3)25-22(26)20-12-7-8-13-21(20)24-23(25,4)18-10-9-11-19(16-18)28-15-14-27-6-2/h7-13,16-17,24H,5-6,14-15H2,1-4H3.
What are the key properties of 3-butan-2-yl-2-[3-(2-ethoxyethoxy)phenyl]-2-methyl-1H-quinazolin-4-one?
3-butan-2-yl-2-[3-(2-ethoxyethoxy)phenyl]-2-methyl-1H-quinazolin-4-one has a molecular weight of 382.50 g/mol, XLogP of 4.64, 8 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-[3-(2-ethoxyethoxy)phenyl]-2-methyl-1H-quinazolin-4-one is sourced from PubChem (CID 54779210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).