4-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide

C29H29ClFN3O2 — CID 42718880

IUPAC4-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide
SMILESCCCCCN(C(=O)c1ccc(Cl)cc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C29H29ClFN3O2/c1-3-5-8-19-33(28(35)20-11-13-21(30)14-12-20)26(4-2)27-32-25-10-7-6-9-24(25)29(36)34(27)23-17-15-22(31)16-18-23/h6-7,9-18,26H,3-5,8,19H2,1-2H3
InChIKeyYYSVGBFUZKACGM-UHFFFAOYSA-N
MW506.02 g/mol
LogP6.96
Rot. Bonds9

About 4-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide

4-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide (PubChem CID 42718880) has the molecular formula C29H29ClFN3O2 and a molecular weight of 506.02 g/mol. Its IUPAC name is 4-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide
PubChem CID42718880
Molecular FormulaC29H29ClFN3O2
Molecular Weight506.02 g/mol
Exact Mass505.19
IUPAC Name4-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide
SMILESCCCCCN(C(=O)c1ccc(Cl)cc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C29H29ClFN3O2/c1-3-5-8-19-33(28(35)20-11-13-21(30)14-12-20)26(4-2)27-32-25-10-7-6-9-24(25)29(36)34(27)23-17-15-22(31)16-18-23/h6-7,9-18,26H,3-5,8,19H2,1-2H3
InChIKeyYYSVGBFUZKACGM-UHFFFAOYSA-N
XLogP6.96
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.02
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluorobenzamide
CID 5223620
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide
CID 42718827
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyl-2-methylbenzamide
CID 42718906
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyltetradecanamide
CID 42718891
4-chloro-N-hexyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzamide
CID 42715740
4-fluoro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide
CID 42723520
N-butyl-4-fluoro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
CID 3397481
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(2-methoxyethyl)benzamide
CID 42721170
N-butyl-2-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylacetamide
CID 3580721
2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylbenzamide
CID 4029648
4-tert-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylbenzamide
CID 42719772
N-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]nonanamide
CID 42721209

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide?
The IUPAC name of 4-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide (CID 42718880) is 4-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide.
What is the SMILES notation for 4-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide?
The canonical SMILES for 4-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide is CCCCCN(C(=O)c1ccc(Cl)cc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 4-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide?
The InChIKey is YYSVGBFUZKACGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN3O2/c1-3-5-8-19-33(28(35)20-11-13-21(30)14-12-20)26(4-2)27-32-25-10-7-6-9-24(25)29(36)34(27)23-17-15-22(31)16-18-23/h6-7,9-18,26H,3-5,8,19H2,1-2H3.
What are the key properties of 4-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide?
4-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide has a molecular weight of 506.02 g/mol, XLogP of 6.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide is sourced from PubChem (CID 42718880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).