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

C30H28N4O5 — CID 127043878

IUPAC[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-(5-phenylpentyl)carbamate
SMILESO=C(NCCCCCc1ccccc1)Oc1cccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
InChIInChI=1S/C30H28N4O5/c35-29-16-14-23-13-15-26(19-28(23)39-29)37-21-24-20-34(33-32-24)25-11-7-12-27(18-25)38-30(36)31-17-6-2-5-10-22-8-3-1-4-9-22/h1,3-4,7-9,11-16,18-20H,2,5-6,10,17,21H2,(H,31,36)
InChIKeyQXCYDBYFEDOWQZ-UHFFFAOYSA-N
MW524.58 g/mol
LogP5.45
Rot. Bonds11

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

[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-(5-phenylpentyl)carbamate (PubChem CID 127043878) has the molecular formula C30H28N4O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is [3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-(5-phenylpentyl)carbamate.

Molecular Properties

Compound Name[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-(5-phenylpentyl)carbamate
PubChem CID127043878
Molecular FormulaC30H28N4O5
Molecular Weight524.58 g/mol
Exact Mass524.21
IUPAC Name[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-(5-phenylpentyl)carbamate
SMILESO=C(NCCCCCc1ccccc1)Oc1cccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
InChIInChI=1S/C30H28N4O5/c35-29-16-14-23-13-15-26(19-28(23)39-29)37-21-24-20-34(33-32-24)25-11-7-12-27(18-25)38-30(36)31-17-6-2-5-10-22-8-3-1-4-9-22/h1,3-4,7-9,11-16,18-20H,2,5-6,10,17,21H2,(H,31,36)
InChIKeyQXCYDBYFEDOWQZ-UHFFFAOYSA-N
XLogP5.45
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 55.45
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]phenyl] N-(5-phenylpentyl)carbamate?
The IUPAC name of [3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-(5-phenylpentyl)carbamate (CID 127043878) is [3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-(5-phenylpentyl)carbamate.
What is the SMILES notation for [3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-(5-phenylpentyl)carbamate?
The canonical SMILES for [3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-(5-phenylpentyl)carbamate is O=C(NCCCCCc1ccccc1)Oc1cccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1.
What is the InChIKey of [3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-(5-phenylpentyl)carbamate?
The InChIKey is QXCYDBYFEDOWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O5/c35-29-16-14-23-13-15-26(19-28(23)39-29)37-21-24-20-34(33-32-24)25-11-7-12-27(18-25)38-30(36)31-17-6-2-5-10-22-8-3-1-4-9-22/h1,3-4,7-9,11-16,18-20H,2,5-6,10,17,21H2,(H,31,36).
What are the key properties of [3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-(5-phenylpentyl)carbamate?
[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-(5-phenylpentyl)carbamate has a molecular weight of 524.58 g/mol, XLogP of 5.45, 11 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]phenyl] N-(5-phenylpentyl)carbamate is sourced from PubChem (CID 127043878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).