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

C30H28N4O3 — CID 123131732

IUPACN-(4-methylphenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide
SMILESCc1ccc(NC(=O)CCCCc2cn(Cc3ccc4oc(-c5ccccc5)cc(=O)c4c3)nn2)cc1
InChIInChI=1S/C30H28N4O3/c1-21-11-14-24(15-12-21)31-30(36)10-6-5-9-25-20-34(33-32-25)19-22-13-16-28-26(17-22)27(35)18-29(37-28)23-7-3-2-4-8-23/h2-4,7-8,11-18,20H,5-6,9-10,19H2,1H3,(H,31,36)
InChIKeyCJCHDCYRWKAWEF-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.76
Rot. Bonds9

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

N-(4-methylphenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide (PubChem CID 123131732) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-(4-methylphenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide
PubChem CID123131732
Molecular FormulaC30H28N4O3
Molecular Weight492.58 g/mol
Exact Mass492.22
IUPAC NameN-(4-methylphenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide
SMILESCc1ccc(NC(=O)CCCCc2cn(Cc3ccc4oc(-c5ccccc5)cc(=O)c4c3)nn2)cc1
InChIInChI=1S/C30H28N4O3/c1-21-11-14-24(15-12-21)31-30(36)10-6-5-9-25-20-34(33-32-25)19-22-13-16-28-26(17-22)27(35)18-29(37-28)23-7-3-2-4-8-23/h2-4,7-8,11-18,20H,5-6,9-10,19H2,1H3,(H,31,36)
InChIKeyCJCHDCYRWKAWEF-UHFFFAOYSA-N
XLogP5.76
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.76
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 N-(4-methylphenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide?
The IUPAC name of N-(4-methylphenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide (CID 123131732) is N-(4-methylphenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide.
What is the SMILES notation for N-(4-methylphenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide?
The canonical SMILES for N-(4-methylphenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide is Cc1ccc(NC(=O)CCCCc2cn(Cc3ccc4oc(-c5ccccc5)cc(=O)c4c3)nn2)cc1.
What is the InChIKey of N-(4-methylphenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide?
The InChIKey is CJCHDCYRWKAWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-21-11-14-24(15-12-21)31-30(36)10-6-5-9-25-20-34(33-32-25)19-22-13-16-28-26(17-22)27(35)18-29(37-28)23-7-3-2-4-8-23/h2-4,7-8,11-18,20H,5-6,9-10,19H2,1H3,(H,31,36).
What are the key properties of N-(4-methylphenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide?
N-(4-methylphenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide has a molecular weight of 492.58 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-5-[1-[(4-oxo-2-phenylchromen-6-yl)methyl]triazol-4-yl]pentanamide is sourced from PubChem (CID 123131732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).