3-(2,3-dichloro-4-hydroxyphenyl)-1-(5-phenylthiophen-2-yl)propan-1-one

C19H14Cl2O2S — CID 59180340

IUPAC3-(2,3-dichloro-4-hydroxyphenyl)-1-(5-phenylthiophen-2-yl)propan-1-one
SMILESO=C(CCc1ccc(O)c(Cl)c1Cl)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C19H14Cl2O2S/c20-18-13(7-9-15(23)19(18)21)6-8-14(22)17-11-10-16(24-17)12-4-2-1-3-5-12/h1-5,7,9-11,23H,6,8H2
InChIKeyQBFDKXYMSDLVBD-UHFFFAOYSA-N
MW377.29 g/mol
LogP6.24
Rot. Bonds5

About 3-(2,3-dichloro-4-hydroxyphenyl)-1-(5-phenylthiophen-2-yl)propan-1-one

3-(2,3-dichloro-4-hydroxyphenyl)-1-(5-phenylthiophen-2-yl)propan-1-one (PubChem CID 59180340) has the molecular formula C19H14Cl2O2S and a molecular weight of 377.29 g/mol. Its IUPAC name is 3-(2,3-dichloro-4-hydroxyphenyl)-1-(5-phenylthiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,3-dichloro-4-hydroxyphenyl)-1-(5-phenylthiophen-2-yl)propan-1-one
PubChem CID59180340
Molecular FormulaC19H14Cl2O2S
Molecular Weight377.29 g/mol
Exact Mass376.01
IUPAC Name3-(2,3-dichloro-4-hydroxyphenyl)-1-(5-phenylthiophen-2-yl)propan-1-one
SMILESO=C(CCc1ccc(O)c(Cl)c1Cl)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C19H14Cl2O2S/c20-18-13(7-9-15(23)19(18)21)6-8-14(22)17-11-10-16(24-17)12-4-2-1-3-5-12/h1-5,7,9-11,23H,6,8H2
InChIKeyQBFDKXYMSDLVBD-UHFFFAOYSA-N
XLogP6.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.29
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichloro-4-hydroxyphenyl)-1-(5-phenylthiophen-2-yl)propan-1-one?
The IUPAC name of 3-(2,3-dichloro-4-hydroxyphenyl)-1-(5-phenylthiophen-2-yl)propan-1-one (CID 59180340) is 3-(2,3-dichloro-4-hydroxyphenyl)-1-(5-phenylthiophen-2-yl)propan-1-one.
What is the SMILES notation for 3-(2,3-dichloro-4-hydroxyphenyl)-1-(5-phenylthiophen-2-yl)propan-1-one?
The canonical SMILES for 3-(2,3-dichloro-4-hydroxyphenyl)-1-(5-phenylthiophen-2-yl)propan-1-one is O=C(CCc1ccc(O)c(Cl)c1Cl)c1ccc(-c2ccccc2)s1.
What is the InChIKey of 3-(2,3-dichloro-4-hydroxyphenyl)-1-(5-phenylthiophen-2-yl)propan-1-one?
The InChIKey is QBFDKXYMSDLVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2O2S/c20-18-13(7-9-15(23)19(18)21)6-8-14(22)17-11-10-16(24-17)12-4-2-1-3-5-12/h1-5,7,9-11,23H,6,8H2.
What are the key properties of 3-(2,3-dichloro-4-hydroxyphenyl)-1-(5-phenylthiophen-2-yl)propan-1-one?
3-(2,3-dichloro-4-hydroxyphenyl)-1-(5-phenylthiophen-2-yl)propan-1-one has a molecular weight of 377.29 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichloro-4-hydroxyphenyl)-1-(5-phenylthiophen-2-yl)propan-1-one is sourced from PubChem (CID 59180340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).