5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpentanamide

C29H25ClN4O3 — CID 123131740

IUPAC5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpentanamide
SMILESO=C(CCCCc1cn(Cc2ccc3oc(-c4ccc(Cl)cc4)cc(=O)c3c2)nn1)Nc1ccccc1
InChIInChI=1S/C29H25ClN4O3/c30-22-13-11-21(12-14-22)28-17-26(35)25-16-20(10-15-27(25)37-28)18-34-19-24(32-33-34)8-4-5-9-29(36)31-23-6-2-1-3-7-23/h1-3,6-7,10-17,19H,4-5,8-9,18H2,(H,31,36)
InChIKeyUFRJUCNOPPEHIH-UHFFFAOYSA-N
MW513.00 g/mol
LogP6.10
Rot. Bonds9

About 5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpentanamide

5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpentanamide (PubChem CID 123131740) has the molecular formula C29H25ClN4O3 and a molecular weight of 513.00 g/mol. Its IUPAC name is 5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpentanamide.

Molecular Properties

Compound Name5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpentanamide
PubChem CID123131740
Molecular FormulaC29H25ClN4O3
Molecular Weight513.00 g/mol
Exact Mass512.16
IUPAC Name5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpentanamide
SMILESO=C(CCCCc1cn(Cc2ccc3oc(-c4ccc(Cl)cc4)cc(=O)c3c2)nn1)Nc1ccccc1
InChIInChI=1S/C29H25ClN4O3/c30-22-13-11-21(12-14-22)28-17-26(35)25-16-20(10-15-27(25)37-28)18-34-19-24(32-33-34)8-4-5-9-29(36)31-23-6-2-1-3-7-23/h1-3,6-7,10-17,19H,4-5,8-9,18H2,(H,31,36)
InChIKeyUFRJUCNOPPEHIH-UHFFFAOYSA-N
XLogP6.10
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.00
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-6-((4-(((4-fluorophenyl)amino)methyl)-1H-1,2,3-triazol-1-yl)methyl)-4H-chromen-4-one (Az2k19)
CID 123131754
5-[2-[[1-[(4-Chlorophenyl)methyl]triazol-4-yl]methoxy]-4-methoxybenzoyl]-1-(2-methylphenyl)pyridin-2-one
CID 72375310
2-(Aminomethyl)-6-(1-phenyltriazol-4-yl)chromen-4-one;hydrochloride
CID 126484749
2-(Aminomethyl)-6-(1-benzyltriazol-4-yl)chromen-4-one;hydrochloride
CID 126484796
N-((1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)methyl)benzamide (Az1k1)
CID 123131725
4-methyl-N-((1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)methyl)benzamide (Az1k2)
CID 123131726
4-chloro-N-((1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)methyl)benzamide (Az1k3)
CID 123131727
3-(1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)-N-phenylpropanamide (Az1k4)
CID 123131728
3-(1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)-N-(p-tolyl)propanamide (Az1k5)
CID 123131729
N-(4-fluorophenyl)-3-(1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)propanamide (Az1k6)
CID 123131730
5-(1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)-N-phenylpentanamide (Az1k8)
CID 123131731
5-(1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)-N-(p-tolyl)pentanamide (Az1k9)
CID 123131732

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpentanamide?
The IUPAC name of 5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpentanamide (CID 123131740) is 5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpentanamide.
What is the SMILES notation for 5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpentanamide?
The canonical SMILES for 5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpentanamide is O=C(CCCCc1cn(Cc2ccc3oc(-c4ccc(Cl)cc4)cc(=O)c3c2)nn1)Nc1ccccc1.
What is the InChIKey of 5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpentanamide?
The InChIKey is UFRJUCNOPPEHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O3/c30-22-13-11-21(12-14-22)28-17-26(35)25-16-20(10-15-27(25)37-28)18-34-19-24(32-33-34)8-4-5-9-29(36)31-23-6-2-1-3-7-23/h1-3,6-7,10-17,19H,4-5,8-9,18H2,(H,31,36).
What are the key properties of 5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpentanamide?
5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpentanamide has a molecular weight of 513.00 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-phenylpentanamide is sourced from PubChem (CID 123131740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).