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

C27H30N4O5 — CID 127043705

IUPAC[3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1cccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
InChIInChI=1S/C27H30N4O5/c1-2-3-4-5-6-14-28-27(33)35-24-9-7-8-20(15-24)17-31-18-22(29-30-31)19-34-23-12-10-21-11-13-26(32)36-25(21)16-23/h7-13,15-16,18H,2-6,14,17,19H2,1H3,(H,28,33)
InChIKeyGCQIEQKAWZGVLF-UHFFFAOYSA-N
MW490.56 g/mol
LogP5.07
Rot. Bonds12

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

[3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-heptylcarbamate (PubChem CID 127043705) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is [3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-heptylcarbamate.

Molecular Properties

Compound Name[3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-heptylcarbamate
PubChem CID127043705
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name[3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1cccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
InChIInChI=1S/C27H30N4O5/c1-2-3-4-5-6-14-28-27(33)35-24-9-7-8-20(15-24)17-31-18-22(29-30-31)19-34-23-12-10-21-11-13-26(32)36-25(21)16-23/h7-13,15-16,18H,2-6,14,17,19H2,1H3,(H,28,33)
InChIKeyGCQIEQKAWZGVLF-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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Related Compounds

7-[(1-Phenyltriazol-4-yl)methoxy]chromen-2-one
CID 88314336
tert-butyl N-[10-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]decyl]carbamate
CID 46231978
2-(4-methoxyphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 46885819
4-[4-[(4-Fluorophenoxy)methyl]triazol-1-yl]-7-methoxychromen-2-one
CID 73053616
7-[[1-(3-Fluorophenyl)triazol-4-yl]methoxy]chromen-2-one
CID 122192671
7-[[1-(3-Methoxyphenyl)triazol-4-yl]methoxy]chromen-2-one
CID 122192674
7-[[1-(4-Fluorophenyl)triazol-4-yl]methoxy]chromen-2-one
CID 122192675
7-[[1-[4-(Trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromen-2-one
CID 122192676
7-[[1-(4-Hydroxyphenyl)triazol-4-yl]methoxy]chromen-2-one
CID 122192677
[4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate
CID 127043699
[3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate
CID 127043700
[4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-heptylcarbamate
CID 127043871

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-heptylcarbamate?
The IUPAC name of [3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-heptylcarbamate (CID 127043705) is [3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-heptylcarbamate.
What is the SMILES notation for [3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-heptylcarbamate?
The canonical SMILES for [3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-heptylcarbamate is CCCCCCCNC(=O)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-heptylcarbamate?
The InChIKey is GCQIEQKAWZGVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-2-3-4-5-6-14-28-27(33)35-24-9-7-8-20(15-24)17-31-18-22(29-30-31)19-34-23-12-10-21-11-13-26(32)36-25(21)16-23/h7-13,15-16,18H,2-6,14,17,19H2,1H3,(H,28,33).
What are the key properties of [3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-heptylcarbamate?
[3-[[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 [3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-heptylcarbamate is sourced from PubChem (CID 127043705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).