[3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate

C31H30N4O5 — CID 127043700

IUPAC[3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate
SMILESO=C(NCCCCCc1ccccc1)Oc1cccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
InChIInChI=1S/C31H30N4O5/c36-30-16-14-25-13-15-27(19-29(25)40-30)38-22-26-21-35(34-33-26)20-24-11-7-12-28(18-24)39-31(37)32-17-6-2-5-10-23-8-3-1-4-9-23/h1,3-4,7-9,11-16,18-19,21H,2,5-6,10,17,20,22H2,(H,32,37)
InChIKeyJOSKSNIVZAEQFU-UHFFFAOYSA-N
MW538.60 g/mol
LogP5.51
Rot. Bonds12

About [3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate

[3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate (PubChem CID 127043700) has the molecular formula C31H30N4O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is [3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate.

Molecular Properties

Compound Name[3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate
PubChem CID127043700
Molecular FormulaC31H30N4O5
Molecular Weight538.60 g/mol
Exact Mass538.22
IUPAC Name[3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate
SMILESO=C(NCCCCCc1ccccc1)Oc1cccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
InChIInChI=1S/C31H30N4O5/c36-30-16-14-25-13-15-27(19-29(25)40-30)38-22-26-21-35(34-33-26)20-24-11-7-12-28(18-24)39-31(37)32-17-6-2-5-10-23-8-3-1-4-9-23/h1,3-4,7-9,11-16,18-19,21H,2,5-6,10,17,20,22H2,(H,32,37)
InChIKeyJOSKSNIVZAEQFU-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 [3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate?
The IUPAC name of [3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate (CID 127043700) is [3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate.
What is the SMILES notation for [3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate?
The canonical SMILES for [3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate is O=C(NCCCCCc1ccccc1)Oc1cccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1.
What is the InChIKey of [3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate?
The InChIKey is JOSKSNIVZAEQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O5/c36-30-16-14-25-13-15-27(19-29(25)40-30)38-22-26-21-35(34-33-26)20-24-11-7-12-28(18-24)39-31(37)32-17-6-2-5-10-23-8-3-1-4-9-23/h1,3-4,7-9,11-16,18-19,21H,2,5-6,10,17,20,22H2,(H,32,37).
What are the key properties of [3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate?
[3-[[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 [3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate is sourced from PubChem (CID 127043700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).