2-(3-butoxyphenyl)-2-methyl-3-propan-2-yl-1H-quinazolin-4-one

C22H28N2O2 — CID 54777854

IUPAC2-(3-butoxyphenyl)-2-methyl-3-propan-2-yl-1H-quinazolin-4-one
SMILESCCCCOc1cccc(C2(C)Nc3ccccc3C(=O)N2C(C)C)c1
InChIInChI=1S/C22H28N2O2/c1-5-6-14-26-18-11-9-10-17(15-18)22(4)23-20-13-8-7-12-19(20)21(25)24(22)16(2)3/h7-13,15-16,23H,5-6,14H2,1-4H3
InChIKeyVOXNYGFRZFZKQS-UHFFFAOYSA-N
MW352.48 g/mol
LogP5.01
Rot. Bonds6

About 2-(3-butoxyphenyl)-2-methyl-3-propan-2-yl-1H-quinazolin-4-one

2-(3-butoxyphenyl)-2-methyl-3-propan-2-yl-1H-quinazolin-4-one (PubChem CID 54777854) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-(3-butoxyphenyl)-2-methyl-3-propan-2-yl-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-(3-butoxyphenyl)-2-methyl-3-propan-2-yl-1H-quinazolin-4-one
PubChem CID54777854
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name2-(3-butoxyphenyl)-2-methyl-3-propan-2-yl-1H-quinazolin-4-one
SMILESCCCCOc1cccc(C2(C)Nc3ccccc3C(=O)N2C(C)C)c1
InChIInChI=1S/C22H28N2O2/c1-5-6-14-26-18-11-9-10-17(15-18)22(4)23-20-13-8-7-12-19(20)21(25)24(22)16(2)3/h7-13,15-16,23H,5-6,14H2,1-4H3
InChIKeyVOXNYGFRZFZKQS-UHFFFAOYSA-N
XLogP5.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-butoxyphenyl)-2-methyl-3-propan-2-yl-1H-quinazolin-4-one?
The IUPAC name of 2-(3-butoxyphenyl)-2-methyl-3-propan-2-yl-1H-quinazolin-4-one (CID 54777854) is 2-(3-butoxyphenyl)-2-methyl-3-propan-2-yl-1H-quinazolin-4-one.
What is the SMILES notation for 2-(3-butoxyphenyl)-2-methyl-3-propan-2-yl-1H-quinazolin-4-one?
The canonical SMILES for 2-(3-butoxyphenyl)-2-methyl-3-propan-2-yl-1H-quinazolin-4-one is CCCCOc1cccc(C2(C)Nc3ccccc3C(=O)N2C(C)C)c1.
What is the InChIKey of 2-(3-butoxyphenyl)-2-methyl-3-propan-2-yl-1H-quinazolin-4-one?
The InChIKey is VOXNYGFRZFZKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-5-6-14-26-18-11-9-10-17(15-18)22(4)23-20-13-8-7-12-19(20)21(25)24(22)16(2)3/h7-13,15-16,23H,5-6,14H2,1-4H3.
What are the key properties of 2-(3-butoxyphenyl)-2-methyl-3-propan-2-yl-1H-quinazolin-4-one?
2-(3-butoxyphenyl)-2-methyl-3-propan-2-yl-1H-quinazolin-4-one has a molecular weight of 352.48 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxyphenyl)-2-methyl-3-propan-2-yl-1H-quinazolin-4-one is sourced from PubChem (CID 54777854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).