2-(4-chlorophenoxy)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylacetamide

C31H33Cl2N3O3 — CID 45488504

IUPAC2-(4-chlorophenoxy)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylacetamide
SMILESCCCCCCN(C(=O)COc1ccc(Cl)cc1)C(CC)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C31H33Cl2N3O3/c1-3-5-6-9-19-35(29(37)21-39-25-17-15-22(32)16-18-25)28(4-2)30-34-27-14-8-7-13-26(27)31(38)36(30)24-12-10-11-23(33)20-24/h7-8,10-18,20,28H,3-6,9,19,21H2,1-2H3
InChIKeyXJYGKYPNGUGCCT-UHFFFAOYSA-N
MW566.53 g/mol
LogP7.63
Rot. Bonds12

About 2-(4-chlorophenoxy)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylacetamide

2-(4-chlorophenoxy)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylacetamide (PubChem CID 45488504) has the molecular formula C31H33Cl2N3O3 and a molecular weight of 566.53 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylacetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylacetamide
PubChem CID45488504
Molecular FormulaC31H33Cl2N3O3
Molecular Weight566.53 g/mol
Exact Mass565.19
IUPAC Name2-(4-chlorophenoxy)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylacetamide
SMILESCCCCCCN(C(=O)COc1ccc(Cl)cc1)C(CC)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C31H33Cl2N3O3/c1-3-5-6-9-19-35(29(37)21-39-25-17-15-22(32)16-18-25)28(4-2)30-34-27-14-8-7-13-26(27)31(38)36(30)24-12-10-11-23(33)20-24/h7-8,10-18,20,28H,3-6,9,19,21H2,1-2H3
InChIKeyXJYGKYPNGUGCCT-UHFFFAOYSA-N
XLogP7.63
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.53
LogP ≤ 57.63
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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Related Compounds

Erastin
CID 11214940
5-Chloro-2-methyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
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5-Chloro-3-(4-[(1-cyclobutyl-4-piperidinyl)oxy]phenyl)-2-methyl-4(3H)-quinazolinone
CID 23151229
Piperazine Erastin
CID 72710858
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(4-chlorophenoxy)-N-(2-phenylethyl)acetamide
CID 5037142
N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-phenyl-N-(2-phenylethyl)propanamide
CID 42723446
2-(4-chlorophenyl)-3-(4-(4-fluorophenoxy)butyl)quinazolin-4(3H)-one
CID 1639321
2-[(4-Acetylpiperazin-1-yl)methyl]-3-(2-ethoxyphenyl)quinazolin-4-one
CID 56657947
3-(2-((4-(2-(4-chlorophenoxy)ethanoyl)piperazin-1-yl)methyl)-4-oxoquinazolin-3(4H)-yl)-4-isopropoxybenzaldehyde
CID 72950385
3-(5-Acetyl-2-propan-2-yloxyphenyl)-2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]quinazolin-4-one
CID 118247611
2-[[4-[2-(4-Chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-[2-(4-methylpiperazin-1-yl)acetyl]-2-propan-2-yloxyphenyl]quinazolin-4-one
CID 118247618
2-[[4-[2-(4-Chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(2-morpholin-4-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one
CID 118247619

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylacetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylacetamide (CID 45488504) is 2-(4-chlorophenoxy)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylacetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylacetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylacetamide is CCCCCCN(C(=O)COc1ccc(Cl)cc1)C(CC)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylacetamide?
The InChIKey is XJYGKYPNGUGCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O3/c1-3-5-6-9-19-35(29(37)21-39-25-17-15-22(32)16-18-25)28(4-2)30-34-27-14-8-7-13-26(27)31(38)36(30)24-12-10-11-23(33)20-24/h7-8,10-18,20,28H,3-6,9,19,21H2,1-2H3.
What are the key properties of 2-(4-chlorophenoxy)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylacetamide?
2-(4-chlorophenoxy)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylacetamide has a molecular weight of 566.53 g/mol, XLogP of 7.63, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylacetamide is sourced from PubChem (CID 45488504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).