5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpentanamide

C29H26N4O3 — CID 123131731

IUPAC5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpentanamide
SMILESO=C(CCCCc1cn(Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1)Nc1ccccc1
InChIInChI=1S/C29H26N4O3/c34-26-18-28(22-9-3-1-4-10-22)36-27-16-15-21(17-25(26)27)19-33-20-24(31-32-33)13-7-8-14-29(35)30-23-11-5-2-6-12-23/h1-6,9-12,15-18,20H,7-8,13-14,19H2,(H,30,35)
InChIKeyFYTNYIPAJGCHFY-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.45
Rot. Bonds9

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

5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpentanamide (PubChem CID 123131731) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is 5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpentanamide.

Molecular Properties

Compound Name5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpentanamide
PubChem CID123131731
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC Name5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpentanamide
SMILESO=C(CCCCc1cn(Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1)Nc1ccccc1
InChIInChI=1S/C29H26N4O3/c34-26-18-28(22-9-3-1-4-10-22)36-27-16-15-21(17-25(26)27)19-33-20-24(31-32-33)13-7-8-14-29(35)30-23-11-5-2-6-12-23/h1-6,9-12,15-18,20H,7-8,13-14,19H2,(H,30,35)
InChIKeyFYTNYIPAJGCHFY-UHFFFAOYSA-N
XLogP5.45
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.45
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

CID 155818569
CID 155818569
CID 44218488
CID 44218488
CID 67107000
CID 67107000
CID 71724582
CID 71724582
CID 123131754
CID 123131754
CID 72375411
CID 72375411
CID 72375413
CID 72375413
CID 133064672
CID 133064672
CID 155521783
CID 155521783
CID 155526092
CID 155526092
CID 155558513
CID 155558513
CID 162640934
CID 162640934

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpentanamide?
The IUPAC name of 5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpentanamide (CID 123131731) is 5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpentanamide.
What is the SMILES notation for 5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpentanamide?
The canonical SMILES for 5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpentanamide is O=C(CCCCc1cn(Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1)Nc1ccccc1.
What is the InChIKey of 5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpentanamide?
The InChIKey is FYTNYIPAJGCHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3/c34-26-18-28(22-9-3-1-4-10-22)36-27-16-15-21(17-25(26)27)19-33-20-24(31-32-33)13-7-8-14-29(35)30-23-11-5-2-6-12-23/h1-6,9-12,15-18,20H,7-8,13-14,19H2,(H,30,35).
What are the key properties of 5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpentanamide?
5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpentanamide has a molecular weight of 478.55 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]-N-phenylpentanamide is sourced from PubChem (CID 123131731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).