3-[5-(2,5-dichlorophenoxy)pentyl]-2-(4-methoxyphenyl)quinazolin-4-one

C26H24Cl2N2O3 — CID 3650027

IUPAC3-[5-(2,5-dichlorophenoxy)pentyl]-2-(4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C26H24Cl2N2O3/c1-32-20-12-9-18(10-13-20)25-29-23-8-4-3-7-21(23)26(31)30(25)15-5-2-6-16-33-24-17-19(27)11-14-22(24)28/h3-4,7-14,17H,2,5-6,15-16H2,1H3
InChIKeyGVFGHBVDLZMBRE-UHFFFAOYSA-N
MW483.40 g/mol
LogP6.63
Rot. Bonds9

About 3-[5-(2,5-dichlorophenoxy)pentyl]-2-(4-methoxyphenyl)quinazolin-4-one

3-[5-(2,5-dichlorophenoxy)pentyl]-2-(4-methoxyphenyl)quinazolin-4-one (PubChem CID 3650027) has the molecular formula C26H24Cl2N2O3 and a molecular weight of 483.40 g/mol. Its IUPAC name is 3-[5-(2,5-dichlorophenoxy)pentyl]-2-(4-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[5-(2,5-dichlorophenoxy)pentyl]-2-(4-methoxyphenyl)quinazolin-4-one
PubChem CID3650027
Molecular FormulaC26H24Cl2N2O3
Molecular Weight483.40 g/mol
Exact Mass482.12
IUPAC Name3-[5-(2,5-dichlorophenoxy)pentyl]-2-(4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C26H24Cl2N2O3/c1-32-20-12-9-18(10-13-20)25-29-23-8-4-3-7-21(23)26(31)30(25)15-5-2-6-16-33-24-17-19(27)11-14-22(24)28/h3-4,7-14,17H,2,5-6,15-16H2,1H3
InChIKeyGVFGHBVDLZMBRE-UHFFFAOYSA-N
XLogP6.63
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.40
LogP ≤ 56.63
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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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,5-dichlorophenoxy)pentyl]-2-(4-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 3-[5-(2,5-dichlorophenoxy)pentyl]-2-(4-methoxyphenyl)quinazolin-4-one (CID 3650027) is 3-[5-(2,5-dichlorophenoxy)pentyl]-2-(4-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 3-[5-(2,5-dichlorophenoxy)pentyl]-2-(4-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 3-[5-(2,5-dichlorophenoxy)pentyl]-2-(4-methoxyphenyl)quinazolin-4-one is COc1ccc(-c2nc3ccccc3c(=O)n2CCCCCOc2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 3-[5-(2,5-dichlorophenoxy)pentyl]-2-(4-methoxyphenyl)quinazolin-4-one?
The InChIKey is GVFGHBVDLZMBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O3/c1-32-20-12-9-18(10-13-20)25-29-23-8-4-3-7-21(23)26(31)30(25)15-5-2-6-16-33-24-17-19(27)11-14-22(24)28/h3-4,7-14,17H,2,5-6,15-16H2,1H3.
What are the key properties of 3-[5-(2,5-dichlorophenoxy)pentyl]-2-(4-methoxyphenyl)quinazolin-4-one?
3-[5-(2,5-dichlorophenoxy)pentyl]-2-(4-methoxyphenyl)quinazolin-4-one has a molecular weight of 483.40 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,5-dichlorophenoxy)pentyl]-2-(4-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 3650027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).