3-[6-(3,4-dimethylphenoxy)hexyl]-2-(4-methoxyphenyl)quinazolin-4-one

C29H32N2O3 — CID 2024284

IUPAC3-[6-(3,4-dimethylphenoxy)hexyl]-2-(4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C29H32N2O3/c1-21-12-15-25(20-22(21)2)34-19-9-5-4-8-18-31-28(23-13-16-24(33-3)17-14-23)30-27-11-7-6-10-26(27)29(31)32/h6-7,10-17,20H,4-5,8-9,18-19H2,1-3H3
InChIKeySKBHVYBBPPVPMW-UHFFFAOYSA-N
MW456.59 g/mol
LogP6.33
Rot. Bonds10

About 3-[6-(3,4-dimethylphenoxy)hexyl]-2-(4-methoxyphenyl)quinazolin-4-one

3-[6-(3,4-dimethylphenoxy)hexyl]-2-(4-methoxyphenyl)quinazolin-4-one (PubChem CID 2024284) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 3-[6-(3,4-dimethylphenoxy)hexyl]-2-(4-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[6-(3,4-dimethylphenoxy)hexyl]-2-(4-methoxyphenyl)quinazolin-4-one
PubChem CID2024284
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name3-[6-(3,4-dimethylphenoxy)hexyl]-2-(4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C29H32N2O3/c1-21-12-15-25(20-22(21)2)34-19-9-5-4-8-18-31-28(23-13-16-24(33-3)17-14-23)30-27-11-7-6-10-26(27)29(31)32/h6-7,10-17,20H,4-5,8-9,18-19H2,1-3H3
InChIKeySKBHVYBBPPVPMW-UHFFFAOYSA-N
XLogP6.33
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(4-ethoxyphenoxy)pentyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 2010216
2-(4-methoxyphenyl)-3-[5-(4-propan-2-ylphenoxy)pentyl]quinazolin-4-one
CID 2021024
3-[5-(2,5-dichlorophenoxy)pentyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 3650027
2-(4-methoxyphenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]quinazolin-4-one
CID 2041529
3-[2-(2,6-dimethoxyphenoxy)ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 3534114
2-(4-bromophenyl)-3-[2-(3-methoxyphenoxy)ethyl]quinazolin-4-one
CID 15991202
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 2014020
3-(3-aminopropyl)-2-[4-(2,4-dimethoxyphenyl)phenyl]quinazolin-4-one
CID 22484567
2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 55604306
2-(4-chlorophenyl)-3-[3-(4-iodophenoxy)propyl]quinazolin-4-one
CID 3620665
3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 2004073
3-[2-(4-methoxyphenyl)ethyl]-2-(4-phenylphenyl)quinazolin-4-one
CID 17035993

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3,4-dimethylphenoxy)hexyl]-2-(4-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 3-[6-(3,4-dimethylphenoxy)hexyl]-2-(4-methoxyphenyl)quinazolin-4-one (CID 2024284) is 3-[6-(3,4-dimethylphenoxy)hexyl]-2-(4-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 3-[6-(3,4-dimethylphenoxy)hexyl]-2-(4-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 3-[6-(3,4-dimethylphenoxy)hexyl]-2-(4-methoxyphenyl)quinazolin-4-one is COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCCOc2ccc(C)c(C)c2)cc1.
What is the InChIKey of 3-[6-(3,4-dimethylphenoxy)hexyl]-2-(4-methoxyphenyl)quinazolin-4-one?
The InChIKey is SKBHVYBBPPVPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-21-12-15-25(20-22(21)2)34-19-9-5-4-8-18-31-28(23-13-16-24(33-3)17-14-23)30-27-11-7-6-10-26(27)29(31)32/h6-7,10-17,20H,4-5,8-9,18-19H2,1-3H3.
What are the key properties of 3-[6-(3,4-dimethylphenoxy)hexyl]-2-(4-methoxyphenyl)quinazolin-4-one?
3-[6-(3,4-dimethylphenoxy)hexyl]-2-(4-methoxyphenyl)quinazolin-4-one has a molecular weight of 456.59 g/mol, XLogP of 6.33, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3,4-dimethylphenoxy)hexyl]-2-(4-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 2024284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).