6-(4-fluoro-2-phenylmethoxyphenyl)-N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxamide

C34H24FNO6S — CID 42628103

IUPAC6-(4-fluoro-2-phenylmethoxyphenyl)-N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxamide
SMILESCOc1ccc(NC(=O)c2cccc3c2C(=O)c2ccc(-c4ccc(F)cc4OCc4ccccc4)cc2S3(=O)=O)cc1
InChIInChI=1S/C34H24FNO6S/c1-41-25-14-12-24(13-15-25)36-34(38)28-8-5-9-30-32(28)33(37)27-16-10-22(18-31(27)43(30,39)40)26-17-11-23(35)19-29(26)42-20-21-6-3-2-4-7-21/h2-19H,20H2,1H3,(H,36,38)
InChIKeyFHEOHOAKCIZCGJ-UHFFFAOYSA-N
MW593.63 g/mol
LogP6.71
Rot. Bonds7

About 6-(4-fluoro-2-phenylmethoxyphenyl)-N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxamide

6-(4-fluoro-2-phenylmethoxyphenyl)-N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxamide (PubChem CID 42628103) has the molecular formula C34H24FNO6S and a molecular weight of 593.63 g/mol. Its IUPAC name is 6-(4-fluoro-2-phenylmethoxyphenyl)-N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxamide.

Molecular Properties

Compound Name6-(4-fluoro-2-phenylmethoxyphenyl)-N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxamide
PubChem CID42628103
Molecular FormulaC34H24FNO6S
Molecular Weight593.63 g/mol
Exact Mass593.13
IUPAC Name6-(4-fluoro-2-phenylmethoxyphenyl)-N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxamide
SMILESCOc1ccc(NC(=O)c2cccc3c2C(=O)c2ccc(-c4ccc(F)cc4OCc4ccccc4)cc2S3(=O)=O)cc1
InChIInChI=1S/C34H24FNO6S/c1-41-25-14-12-24(13-15-25)36-34(38)28-8-5-9-30-32(28)33(37)27-16-10-22(18-31(27)43(30,39)40)26-17-11-23(35)19-29(26)42-20-21-6-3-2-4-7-21/h2-19H,20H2,1H3,(H,36,38)
InChIKeyFHEOHOAKCIZCGJ-UHFFFAOYSA-N
XLogP6.71
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.63
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-2-phenylmethoxyphenyl)-N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxamide?
The IUPAC name of 6-(4-fluoro-2-phenylmethoxyphenyl)-N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxamide (CID 42628103) is 6-(4-fluoro-2-phenylmethoxyphenyl)-N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxamide.
What is the SMILES notation for 6-(4-fluoro-2-phenylmethoxyphenyl)-N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxamide?
The canonical SMILES for 6-(4-fluoro-2-phenylmethoxyphenyl)-N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxamide is COc1ccc(NC(=O)c2cccc3c2C(=O)c2ccc(-c4ccc(F)cc4OCc4ccccc4)cc2S3(=O)=O)cc1.
What is the InChIKey of 6-(4-fluoro-2-phenylmethoxyphenyl)-N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxamide?
The InChIKey is FHEOHOAKCIZCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24FNO6S/c1-41-25-14-12-24(13-15-25)36-34(38)28-8-5-9-30-32(28)33(37)27-16-10-22(18-31(27)43(30,39)40)26-17-11-23(35)19-29(26)42-20-21-6-3-2-4-7-21/h2-19H,20H2,1H3,(H,36,38).
What are the key properties of 6-(4-fluoro-2-phenylmethoxyphenyl)-N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxamide?
6-(4-fluoro-2-phenylmethoxyphenyl)-N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxamide has a molecular weight of 593.63 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-2-phenylmethoxyphenyl)-N-(4-methoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxamide is sourced from PubChem (CID 42628103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).