[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate

C22H16O5S — CID 1181202

IUPAC[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate
SMILESCc1cc(C)cc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)c1
InChIInChI=1S/C22H16O5S/c1-13-8-14(2)10-16(9-13)26-19-12-25-18-11-15(5-6-17(18)21(19)23)27-22(24)20-4-3-7-28-20/h3-12H,1-2H3
InChIKeyBBHGOGWYKOOQFU-UHFFFAOYSA-N
MW392.43 g/mol
LogP5.48
Rot. Bonds4

About [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate

[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate (PubChem CID 1181202) has the molecular formula C22H16O5S and a molecular weight of 392.43 g/mol. Its IUPAC name is [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate
PubChem CID1181202
Molecular FormulaC22H16O5S
Molecular Weight392.43 g/mol
Exact Mass392.07
IUPAC Name[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate
SMILESCc1cc(C)cc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)c1
InChIInChI=1S/C22H16O5S/c1-13-8-14(2)10-16(9-13)26-19-12-25-18-11-15(5-6-17(18)21(19)23)27-22(24)20-4-3-7-28-20/h3-12H,1-2H3
InChIKeyBBHGOGWYKOOQFU-UHFFFAOYSA-N
XLogP5.48
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.43
LogP ≤ 55.48
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-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate?
The IUPAC name of [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate (CID 1181202) is [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate.
What is the SMILES notation for [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate?
The canonical SMILES for [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate is Cc1cc(C)cc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)c1.
What is the InChIKey of [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate?
The InChIKey is BBHGOGWYKOOQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O5S/c1-13-8-14(2)10-16(9-13)26-19-12-25-18-11-15(5-6-17(18)21(19)23)27-22(24)20-4-3-7-28-20/h3-12H,1-2H3.
What are the key properties of [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate?
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate has a molecular weight of 392.43 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate is sourced from PubChem (CID 1181202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).