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

C29H24ClFN4O3 — CID 123131742

IUPAC5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)pentanamide
SMILESO=C(CCCCc1cn(Cc2ccc3oc(-c4ccc(Cl)cc4)cc(=O)c3c2)nn1)Nc1ccc(F)cc1
InChIInChI=1S/C29H24ClFN4O3/c30-21-8-6-20(7-9-21)28-16-26(36)25-15-19(5-14-27(25)38-28)17-35-18-24(33-34-35)3-1-2-4-29(37)32-23-12-10-22(31)11-13-23/h5-16,18H,1-4,17H2,(H,32,37)
InChIKeyTVVGJYYVPGRNCM-UHFFFAOYSA-N
MW530.99 g/mol
LogP6.24
Rot. Bonds9

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

5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)pentanamide (PubChem CID 123131742) has the molecular formula C29H24ClFN4O3 and a molecular weight of 530.99 g/mol. Its IUPAC name is 5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)pentanamide.

Molecular Properties

Compound Name5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)pentanamide
PubChem CID123131742
Molecular FormulaC29H24ClFN4O3
Molecular Weight530.99 g/mol
Exact Mass530.15
IUPAC Name5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)pentanamide
SMILESO=C(CCCCc1cn(Cc2ccc3oc(-c4ccc(Cl)cc4)cc(=O)c3c2)nn1)Nc1ccc(F)cc1
InChIInChI=1S/C29H24ClFN4O3/c30-21-8-6-20(7-9-21)28-16-26(36)25-15-19(5-14-27(25)38-28)17-35-18-24(33-34-35)3-1-2-4-29(37)32-23-12-10-22(31)11-13-23/h5-16,18H,1-4,17H2,(H,32,37)
InChIKeyTVVGJYYVPGRNCM-UHFFFAOYSA-N
XLogP6.24
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.99
LogP ≤ 56.24
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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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)pentanamide?
The IUPAC name of 5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)pentanamide (CID 123131742) is 5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)pentanamide.
What is the SMILES notation for 5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)pentanamide?
The canonical SMILES for 5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)pentanamide is O=C(CCCCc1cn(Cc2ccc3oc(-c4ccc(Cl)cc4)cc(=O)c3c2)nn1)Nc1ccc(F)cc1.
What is the InChIKey of 5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)pentanamide?
The InChIKey is TVVGJYYVPGRNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN4O3/c30-21-8-6-20(7-9-21)28-16-26(36)25-15-19(5-14-27(25)38-28)17-35-18-24(33-34-35)3-1-2-4-29(37)32-23-12-10-22(31)11-13-23/h5-16,18H,1-4,17H2,(H,32,37).
What are the key properties of 5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)pentanamide?
5-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)pentanamide has a molecular weight of 530.99 g/mol, XLogP of 6.24, 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-(4-fluorophenyl)pentanamide is sourced from PubChem (CID 123131742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).