[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl] thiophene-2-carboxylate

C23H18O6S — CID 2012779

IUPAC[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl] thiophene-2-carboxylate
SMILESCCOc1ccccc1Oc1c(C)oc2cc(OC(=O)c3cccs3)ccc2c1=O
InChIInChI=1S/C23H18O6S/c1-3-26-17-7-4-5-8-18(17)29-22-14(2)27-19-13-15(10-11-16(19)21(22)24)28-23(25)20-9-6-12-30-20/h4-13H,3H2,1-2H3
InChIKeyDUPCEMUEXOONHT-UHFFFAOYSA-N
MW422.46 g/mol
LogP5.57
Rot. Bonds6

About [3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl] thiophene-2-carboxylate

[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl] thiophene-2-carboxylate (PubChem CID 2012779) has the molecular formula C23H18O6S and a molecular weight of 422.46 g/mol. Its IUPAC name is [3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl] thiophene-2-carboxylate
PubChem CID2012779
Molecular FormulaC23H18O6S
Molecular Weight422.46 g/mol
Exact Mass422.08
IUPAC Name[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl] thiophene-2-carboxylate
SMILESCCOc1ccccc1Oc1c(C)oc2cc(OC(=O)c3cccs3)ccc2c1=O
InChIInChI=1S/C23H18O6S/c1-3-26-17-7-4-5-8-18(17)29-22-14(2)27-19-13-15(10-11-16(19)21(22)24)28-23(25)20-9-6-12-30-20/h4-13H,3H2,1-2H3
InChIKeyDUPCEMUEXOONHT-UHFFFAOYSA-N
XLogP5.57
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.46
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] thiophene-2-carboxylate
CID 2002963
propan-2-yl 2-[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 2000802
3-(2-ethoxyphenoxy)-2-methyl-7-[(2-methylphenyl)methoxy]chromen-4-one
CID 2022720
benzyl 2-[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 3530480
[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate
CID 2023733
ethyl 2-[3-(2-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxy-2-phenylacetate
CID 2938832
ethyl (2R)-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanoate
CID 981923
[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate
CID 110274436
3-(4-ethoxyphenoxy)-7-hydroxy-2-methylchromen-4-one
CID 5415951
[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl] 2-oxochromene-3-carboxylate
CID 1179727
methyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 110275221
ethyl 4-[2-methyl-7-[(2-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate
CID 2005277

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl] thiophene-2-carboxylate?
The IUPAC name of [3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl] thiophene-2-carboxylate (CID 2012779) is [3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl] thiophene-2-carboxylate.
What is the SMILES notation for [3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl] thiophene-2-carboxylate?
The canonical SMILES for [3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl] thiophene-2-carboxylate is CCOc1ccccc1Oc1c(C)oc2cc(OC(=O)c3cccs3)ccc2c1=O.
What is the InChIKey of [3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl] thiophene-2-carboxylate?
The InChIKey is DUPCEMUEXOONHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O6S/c1-3-26-17-7-4-5-8-18(17)29-22-14(2)27-19-13-15(10-11-16(19)21(22)24)28-23(25)20-9-6-12-30-20/h4-13H,3H2,1-2H3.
What are the key properties of [3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl] thiophene-2-carboxylate?
[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl] thiophene-2-carboxylate has a molecular weight of 422.46 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl] thiophene-2-carboxylate is sourced from PubChem (CID 2012779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).