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

C27H30N4O5 — CID 127043871

IUPAC[4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1ccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIInChI=1S/C27H30N4O5/c1-2-3-4-5-6-15-28-27(33)35-23-11-7-20(8-12-23)17-31-18-22(29-30-31)19-34-24-13-9-21-10-14-26(32)36-25(21)16-24/h7-14,16,18H,2-6,15,17,19H2,1H3,(H,28,33)
InChIKeyWRJZOFVBFRGKHL-UHFFFAOYSA-N
MW490.56 g/mol
LogP5.07
Rot. Bonds12

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

[4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-heptylcarbamate (PubChem CID 127043871) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is [4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-heptylcarbamate.

Molecular Properties

Compound Name[4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-heptylcarbamate
PubChem CID127043871
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name[4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1ccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIInChI=1S/C27H30N4O5/c1-2-3-4-5-6-15-28-27(33)35-23-11-7-20(8-12-23)17-31-18-22(29-30-31)19-34-24-13-9-21-10-14-26(32)36-25(21)16-24/h7-14,16,18H,2-6,15,17,19H2,1H3,(H,28,33)
InChIKeyWRJZOFVBFRGKHL-UHFFFAOYSA-N
XLogP5.07
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.07
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-heptylcarbamate?
The IUPAC name of [4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-heptylcarbamate (CID 127043871) is [4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-heptylcarbamate.
What is the SMILES notation for [4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-heptylcarbamate?
The canonical SMILES for [4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-heptylcarbamate is CCCCCCCNC(=O)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-heptylcarbamate?
The InChIKey is WRJZOFVBFRGKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-2-3-4-5-6-15-28-27(33)35-23-11-7-20(8-12-23)17-31-18-22(29-30-31)19-34-24-13-9-21-10-14-26(32)36-25(21)16-24/h7-14,16,18H,2-6,15,17,19H2,1H3,(H,28,33).
What are the key properties of [4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-heptylcarbamate?
[4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-heptylcarbamate has a molecular weight of 490.56 g/mol, XLogP of 5.07, 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-heptylcarbamate is sourced from PubChem (CID 127043871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).