ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate

C25H36O5 — CID 146164206

IUPACethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
SMILESCCCCCCCCCCCc1c(C)c2ccc(OCC(=O)OCC)cc2oc1=O
InChIInChI=1S/C25H36O5/c1-4-6-7-8-9-10-11-12-13-14-22-19(3)21-16-15-20(17-23(21)30-25(22)27)29-18-24(26)28-5-2/h15-17H,4-14,18H2,1-3H3
InChIKeyRMOLIZSUTLSQLV-UHFFFAOYSA-N
MW416.56 g/mol
LogP6.12
Rot. Bonds14

About ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate

ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate (PubChem CID 146164206) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate.

Molecular Properties

Compound Nameethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
PubChem CID146164206
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Nameethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
SMILESCCCCCCCCCCCc1c(C)c2ccc(OCC(=O)OCC)cc2oc1=O
InChIInChI=1S/C25H36O5/c1-4-6-7-8-9-10-11-12-13-14-22-19(3)21-16-15-20(17-23(21)30-25(22)27)29-18-24(26)28-5-2/h15-17H,4-14,18H2,1-3H3
InChIKeyRMOLIZSUTLSQLV-UHFFFAOYSA-N
XLogP6.12
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
CID 907563
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
3-hexyl-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one
CID 4282773
7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one
CID 2338664
ethyl 2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxyacetate
CID 4914742
ethyl 3-[4-methyl-2-oxo-7-(2H-tetrazol-5-ylmethoxy)chromen-3-yl]propanoate
CID 666172
(2S)-2-(4-methyl-2-oxo-3-pentylchromen-7-yl)oxybutanoate
CID 7101778
2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide
CID 904599
ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
7-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]-3-hexyl-4-methylchromen-2-one
CID 4316153

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate?
The IUPAC name of ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate (CID 146164206) is ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate.
What is the SMILES notation for ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate?
The canonical SMILES for ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate is CCCCCCCCCCCc1c(C)c2ccc(OCC(=O)OCC)cc2oc1=O.
What is the InChIKey of ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate?
The InChIKey is RMOLIZSUTLSQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O5/c1-4-6-7-8-9-10-11-12-13-14-22-19(3)21-16-15-20(17-23(21)30-25(22)27)29-18-24(26)28-5-2/h15-17H,4-14,18H2,1-3H3.
What are the key properties of ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate?
ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate has a molecular weight of 416.56 g/mol, XLogP of 6.12, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate is sourced from PubChem (CID 146164206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).