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

C21H14O5S — CID 992371

IUPAC[3-(4-methylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate
SMILESCc1ccc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)cc1
InChIInChI=1S/C21H14O5S/c1-13-4-6-14(7-5-13)25-18-12-24-17-11-15(8-9-16(17)20(18)22)26-21(23)19-3-2-10-27-19/h2-12H,1H3
InChIKeyOAMUSPXLCOGKBP-UHFFFAOYSA-N
MW378.41 g/mol
LogP5.17
Rot. Bonds4

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

[3-(4-methylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate (PubChem CID 992371) has the molecular formula C21H14O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is [3-(4-methylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-(4-methylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate
PubChem CID992371
Molecular FormulaC21H14O5S
Molecular Weight378.41 g/mol
Exact Mass378.06
IUPAC Name[3-(4-methylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate
SMILESCc1ccc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)cc1
InChIInChI=1S/C21H14O5S/c1-13-4-6-14(7-5-13)25-18-12-24-17-11-15(8-9-16(17)20(18)22)26-21(23)19-3-2-10-27-19/h2-12H,1H3
InChIKeyOAMUSPXLCOGKBP-UHFFFAOYSA-N
XLogP5.17
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.41
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate?
The IUPAC name of [3-(4-methylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate (CID 992371) is [3-(4-methylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate.
What is the SMILES notation for [3-(4-methylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate?
The canonical SMILES for [3-(4-methylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate is Cc1ccc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)cc1.
What is the InChIKey of [3-(4-methylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate?
The InChIKey is OAMUSPXLCOGKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O5S/c1-13-4-6-14(7-5-13)25-18-12-24-17-11-15(8-9-16(17)20(18)22)26-21(23)19-3-2-10-27-19/h2-12H,1H3.
What are the key properties of [3-(4-methylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate?
[3-(4-methylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate has a molecular weight of 378.41 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate is sourced from PubChem (CID 992371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).