[3-(4-fluorophenyl)-4-oxochromen-7-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate

C25H20FNO6S — CID 1327856

IUPAC[3-(4-fluorophenyl)-4-oxochromen-7-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)Oc2ccc3c(=O)c(-c4ccc(F)cc4)coc3c2)cc1
InChIInChI=1S/C25H20FNO6S/c1-16-2-9-20(10-3-16)34(30,31)27-13-12-24(28)33-19-8-11-21-23(14-19)32-15-22(25(21)29)17-4-6-18(26)7-5-17/h2-11,14-15,27H,12-13H2,1H3
InChIKeyWIQQYVXKBGQSBD-UHFFFAOYSA-N
MW481.50 g/mol
LogP4.18
Rot. Bonds7

About [3-(4-fluorophenyl)-4-oxochromen-7-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate

[3-(4-fluorophenyl)-4-oxochromen-7-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 1327856) has the molecular formula C25H20FNO6S and a molecular weight of 481.50 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-4-oxochromen-7-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-4-oxochromen-7-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID1327856
Molecular FormulaC25H20FNO6S
Molecular Weight481.50 g/mol
Exact Mass481.10
IUPAC Name[3-(4-fluorophenyl)-4-oxochromen-7-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)Oc2ccc3c(=O)c(-c4ccc(F)cc4)coc3c2)cc1
InChIInChI=1S/C25H20FNO6S/c1-16-2-9-20(10-3-16)34(30,31)27-13-12-24(28)33-19-8-11-21-23(14-19)32-15-22(25(21)29)17-4-6-18(26)7-5-17/h2-11,14-15,27H,12-13H2,1H3
InChIKeyWIQQYVXKBGQSBD-UHFFFAOYSA-N
XLogP4.18
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
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-fluorophenyl)-4-oxochromen-7-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [3-(4-fluorophenyl)-4-oxochromen-7-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate (CID 1327856) is [3-(4-fluorophenyl)-4-oxochromen-7-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [3-(4-fluorophenyl)-4-oxochromen-7-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [3-(4-fluorophenyl)-4-oxochromen-7-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NCCC(=O)Oc2ccc3c(=O)c(-c4ccc(F)cc4)coc3c2)cc1.
What is the InChIKey of [3-(4-fluorophenyl)-4-oxochromen-7-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is WIQQYVXKBGQSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO6S/c1-16-2-9-20(10-3-16)34(30,31)27-13-12-24(28)33-19-8-11-21-23(14-19)32-15-22(25(21)29)17-4-6-18(26)7-5-17/h2-11,14-15,27H,12-13H2,1H3.
What are the key properties of [3-(4-fluorophenyl)-4-oxochromen-7-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
[3-(4-fluorophenyl)-4-oxochromen-7-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 481.50 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-4-oxochromen-7-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 1327856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).