2-(4-methoxyphenyl)-3-[5-(4-propan-2-ylphenoxy)pentyl]quinazolin-4-one

C29H32N2O3 — CID 2021024

IUPAC2-(4-methoxyphenyl)-3-[5-(4-propan-2-ylphenoxy)pentyl]quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C29H32N2O3/c1-21(2)22-11-17-25(18-12-22)34-20-8-4-7-19-31-28(23-13-15-24(33-3)16-14-23)30-27-10-6-5-9-26(27)29(31)32/h5-6,9-18,21H,4,7-8,19-20H2,1-3H3
InChIKeyKUGCPTNLHSDWHC-UHFFFAOYSA-N
MW456.59 g/mol
LogP6.44
Rot. Bonds10

About 2-(4-methoxyphenyl)-3-[5-(4-propan-2-ylphenoxy)pentyl]quinazolin-4-one

2-(4-methoxyphenyl)-3-[5-(4-propan-2-ylphenoxy)pentyl]quinazolin-4-one (PubChem CID 2021024) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-[5-(4-propan-2-ylphenoxy)pentyl]quinazolin-4-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-[5-(4-propan-2-ylphenoxy)pentyl]quinazolin-4-one
PubChem CID2021024
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name2-(4-methoxyphenyl)-3-[5-(4-propan-2-ylphenoxy)pentyl]quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C29H32N2O3/c1-21(2)22-11-17-25(18-12-22)34-20-8-4-7-19-31-28(23-13-15-24(33-3)16-14-23)30-27-10-6-5-9-26(27)29(31)32/h5-6,9-18,21H,4,7-8,19-20H2,1-3H3
InChIKeyKUGCPTNLHSDWHC-UHFFFAOYSA-N
XLogP6.44
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 ≤ 56.44
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
3-[6-(3,4-dimethylphenoxy)hexyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 2024284
3-[5-(2,5-dichlorophenoxy)pentyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 3650027
3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 2004073
2-(4-chlorophenyl)-3-[3-(4-iodophenoxy)propyl]quinazolin-4-one
CID 3620665
3-[2-(2,6-dimethoxyphenoxy)ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 3534114
2-(4-methoxyphenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]quinazolin-4-one
CID 2041529
3-[2-(4-methoxyphenyl)ethyl]-2-(4-phenylphenyl)quinazolin-4-one
CID 17035993
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 2014020
[4-[4-oxo-3-[6-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]hexyl]quinazolin-2-yl]phenyl] hydrogen sulfate
CID 171345321
3-hexyl-2-phenylquinazolin-4-one
CID 7559853
2-(4-bromophenyl)-3-[2-(3-methoxyphenoxy)ethyl]quinazolin-4-one
CID 15991202

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-[5-(4-propan-2-ylphenoxy)pentyl]quinazolin-4-one?
The IUPAC name of 2-(4-methoxyphenyl)-3-[5-(4-propan-2-ylphenoxy)pentyl]quinazolin-4-one (CID 2021024) is 2-(4-methoxyphenyl)-3-[5-(4-propan-2-ylphenoxy)pentyl]quinazolin-4-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-[5-(4-propan-2-ylphenoxy)pentyl]quinazolin-4-one?
The canonical SMILES for 2-(4-methoxyphenyl)-3-[5-(4-propan-2-ylphenoxy)pentyl]quinazolin-4-one is COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-[5-(4-propan-2-ylphenoxy)pentyl]quinazolin-4-one?
The InChIKey is KUGCPTNLHSDWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-21(2)22-11-17-25(18-12-22)34-20-8-4-7-19-31-28(23-13-15-24(33-3)16-14-23)30-27-10-6-5-9-26(27)29(31)32/h5-6,9-18,21H,4,7-8,19-20H2,1-3H3.
What are the key properties of 2-(4-methoxyphenyl)-3-[5-(4-propan-2-ylphenoxy)pentyl]quinazolin-4-one?
2-(4-methoxyphenyl)-3-[5-(4-propan-2-ylphenoxy)pentyl]quinazolin-4-one has a molecular weight of 456.59 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-[5-(4-propan-2-ylphenoxy)pentyl]quinazolin-4-one is sourced from PubChem (CID 2021024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).