[4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate

C31H30N4O5 — CID 127043699

IUPAC[4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate
SMILESO=C(NCCCCCc1ccccc1)Oc1ccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIInChI=1S/C31H30N4O5/c36-30-17-13-25-12-16-28(19-29(25)40-30)38-22-26-21-35(34-33-26)20-24-10-14-27(15-11-24)39-31(37)32-18-6-2-5-9-23-7-3-1-4-8-23/h1,3-4,7-8,10-17,19,21H,2,5-6,9,18,20,22H2,(H,32,37)
InChIKeyMBQLAHYLZRKMBE-UHFFFAOYSA-N
MW538.60 g/mol
LogP5.51
Rot. Bonds12

About [4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate

[4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate (PubChem CID 127043699) has the molecular formula C31H30N4O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is [4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate.

Molecular Properties

Compound Name[4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate
PubChem CID127043699
Molecular FormulaC31H30N4O5
Molecular Weight538.60 g/mol
Exact Mass538.22
IUPAC Name[4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate
SMILESO=C(NCCCCCc1ccccc1)Oc1ccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIInChI=1S/C31H30N4O5/c36-30-17-13-25-12-16-28(19-29(25)40-30)38-22-26-21-35(34-33-26)20-24-10-14-27(15-11-24)39-31(37)32-18-6-2-5-9-23-7-3-1-4-8-23/h1,3-4,7-8,10-17,19,21H,2,5-6,9,18,20,22H2,(H,32,37)
InChIKeyMBQLAHYLZRKMBE-UHFFFAOYSA-N
XLogP5.51
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate?
The IUPAC name of [4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate (CID 127043699) is [4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate.
What is the SMILES notation for [4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate?
The canonical SMILES for [4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate is O=C(NCCCCCc1ccccc1)Oc1ccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1.
What is the InChIKey of [4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate?
The InChIKey is MBQLAHYLZRKMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O5/c36-30-17-13-25-12-16-28(19-29(25)40-30)38-22-26-21-35(34-33-26)20-24-10-14-27(15-11-24)39-31(37)32-18-6-2-5-9-23-7-3-1-4-8-23/h1,3-4,7-8,10-17,19,21H,2,5-6,9,18,20,22H2,(H,32,37).
What are the key properties of [4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate?
[4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate has a molecular weight of 538.60 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate is sourced from PubChem (CID 127043699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).