3-hexyl-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one

C18H22N4O3 — CID 4282773

IUPAC3-hexyl-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one
SMILESCCCCCCc1c(C)c2ccc(OCc3nn[nH]n3)cc2oc1=O
InChIInChI=1S/C18H22N4O3/c1-3-4-5-6-7-15-12(2)14-9-8-13(10-16(14)25-18(15)23)24-11-17-19-21-22-20-17/h8-10H,3-7,11H2,1-2H3,(H,19,20,21,22)
InChIKeyDYUYXHMXZKQJFW-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.32
Rot. Bonds8

About 3-hexyl-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one

3-hexyl-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one (PubChem CID 4282773) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-hexyl-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one.

Molecular Properties

Compound Name3-hexyl-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one
PubChem CID4282773
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name3-hexyl-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one
SMILESCCCCCCc1c(C)c2ccc(OCc3nn[nH]n3)cc2oc1=O
InChIInChI=1S/C18H22N4O3/c1-3-4-5-6-7-15-12(2)14-9-8-13(10-16(14)25-18(15)23)24-11-17-19-21-22-20-17/h8-10H,3-7,11H2,1-2H3,(H,19,20,21,22)
InChIKeyDYUYXHMXZKQJFW-UHFFFAOYSA-N
XLogP3.32
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl 3-[4-methyl-2-oxo-7-(2H-tetrazol-5-ylmethoxy)chromen-3-yl]propanoate
CID 666172
7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one
CID 2338664
ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
CID 146164206
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
CID 725775
(2R)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate
CID 7083972
(2S)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate
CID 7083970
(2S)-2-(4-methyl-2-oxo-3-pentylchromen-7-yl)oxybutanoate
CID 7101778
ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
CID 907563
3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 3340544
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 3645981
(2R)-2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 701615
2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide
CID 904599

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one?
The IUPAC name of 3-hexyl-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one (CID 4282773) is 3-hexyl-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one.
What is the SMILES notation for 3-hexyl-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one?
The canonical SMILES for 3-hexyl-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one is CCCCCCc1c(C)c2ccc(OCc3nn[nH]n3)cc2oc1=O.
What is the InChIKey of 3-hexyl-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one?
The InChIKey is DYUYXHMXZKQJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-3-4-5-6-7-15-12(2)14-9-8-13(10-16(14)25-18(15)23)24-11-17-19-21-22-20-17/h8-10H,3-7,11H2,1-2H3,(H,19,20,21,22).
What are the key properties of 3-hexyl-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one?
3-hexyl-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one has a molecular weight of 342.40 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one is sourced from PubChem (CID 4282773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).