ethyl 3-[4-methyl-2-oxo-7-(2H-tetrazol-5-ylmethoxy)chromen-3-yl]propanoate

C17H18N4O5 — CID 666172

IUPACethyl 3-[4-methyl-2-oxo-7-(2H-tetrazol-5-ylmethoxy)chromen-3-yl]propanoate
SMILESCCOC(=O)CCc1c(C)c2ccc(OCc3nn[nH]n3)cc2oc1=O
InChIInChI=1S/C17H18N4O5/c1-3-24-16(22)7-6-13-10(2)12-5-4-11(8-14(12)26-17(13)23)25-9-15-18-20-21-19-15/h4-5,8H,3,6-7,9H2,1-2H3,(H,18,19,20,21)
InChIKeyXNAUTFDACZANEG-UHFFFAOYSA-N
MW358.35 g/mol
LogP1.69
Rot. Bonds7

About ethyl 3-[4-methyl-2-oxo-7-(2H-tetrazol-5-ylmethoxy)chromen-3-yl]propanoate

ethyl 3-[4-methyl-2-oxo-7-(2H-tetrazol-5-ylmethoxy)chromen-3-yl]propanoate (PubChem CID 666172) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is ethyl 3-[4-methyl-2-oxo-7-(2H-tetrazol-5-ylmethoxy)chromen-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-methyl-2-oxo-7-(2H-tetrazol-5-ylmethoxy)chromen-3-yl]propanoate
PubChem CID666172
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Nameethyl 3-[4-methyl-2-oxo-7-(2H-tetrazol-5-ylmethoxy)chromen-3-yl]propanoate
SMILESCCOC(=O)CCc1c(C)c2ccc(OCc3nn[nH]n3)cc2oc1=O
InChIInChI=1S/C17H18N4O5/c1-3-24-16(22)7-6-13-10(2)12-5-4-11(8-14(12)26-17(13)23)25-9-15-18-20-21-19-15/h4-5,8H,3,6-7,9H2,1-2H3,(H,18,19,20,21)
InChIKeyXNAUTFDACZANEG-UHFFFAOYSA-N
XLogP1.69
TPSA120.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
CID 907563
3-hexyl-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one
CID 4282773
ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
CID 146164206
ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoate
CID 1296035
3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 3340544
2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide
CID 904599
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
CID 725775
3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 2927077
ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 907650
3-[7-[(3-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 1295423
3-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 135373412
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
CID 33327036

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-methyl-2-oxo-7-(2H-tetrazol-5-ylmethoxy)chromen-3-yl]propanoate?
The IUPAC name of ethyl 3-[4-methyl-2-oxo-7-(2H-tetrazol-5-ylmethoxy)chromen-3-yl]propanoate (CID 666172) is ethyl 3-[4-methyl-2-oxo-7-(2H-tetrazol-5-ylmethoxy)chromen-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-methyl-2-oxo-7-(2H-tetrazol-5-ylmethoxy)chromen-3-yl]propanoate?
The canonical SMILES for ethyl 3-[4-methyl-2-oxo-7-(2H-tetrazol-5-ylmethoxy)chromen-3-yl]propanoate is CCOC(=O)CCc1c(C)c2ccc(OCc3nn[nH]n3)cc2oc1=O.
What is the InChIKey of ethyl 3-[4-methyl-2-oxo-7-(2H-tetrazol-5-ylmethoxy)chromen-3-yl]propanoate?
The InChIKey is XNAUTFDACZANEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-3-24-16(22)7-6-13-10(2)12-5-4-11(8-14(12)26-17(13)23)25-9-15-18-20-21-19-15/h4-5,8H,3,6-7,9H2,1-2H3,(H,18,19,20,21).
What are the key properties of ethyl 3-[4-methyl-2-oxo-7-(2H-tetrazol-5-ylmethoxy)chromen-3-yl]propanoate?
ethyl 3-[4-methyl-2-oxo-7-(2H-tetrazol-5-ylmethoxy)chromen-3-yl]propanoate has a molecular weight of 358.35 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-methyl-2-oxo-7-(2H-tetrazol-5-ylmethoxy)chromen-3-yl]propanoate is sourced from PubChem (CID 666172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).