2-[2,3-dichloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid

C24H21Cl2F3O4S — CID 163786292

IUPAC2-[2,3-dichloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCC(=O)c2ccc(C3=CC=C(C(F)(F)F)CC3)s2)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C24H21Cl2F3O4S/c1-23(2,22(31)32)33-17-10-6-14(20(25)21(17)26)5-9-16(30)19-12-11-18(34-19)13-3-7-15(8-4-13)24(27,28)29/h3,6-7,10-12H,4-5,8-9H2,1-2H3,(H,31,32)
InChIKeyMSVRPEKKZUPKBQ-UHFFFAOYSA-N
MW533.40 g/mol
LogP7.78
Rot. Bonds8

About 2-[2,3-dichloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid

2-[2,3-dichloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid (PubChem CID 163786292) has the molecular formula C24H21Cl2F3O4S and a molecular weight of 533.40 g/mol. Its IUPAC name is 2-[2,3-dichloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,3-dichloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid
PubChem CID163786292
Molecular FormulaC24H21Cl2F3O4S
Molecular Weight533.40 g/mol
Exact Mass532.05
IUPAC Name2-[2,3-dichloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCC(=O)c2ccc(C3=CC=C(C(F)(F)F)CC3)s2)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C24H21Cl2F3O4S/c1-23(2,22(31)32)33-17-10-6-14(20(25)21(17)26)5-9-16(30)19-12-11-18(34-19)13-3-7-15(8-4-13)24(27,28)29/h3,6-7,10-12H,4-5,8-9H2,1-2H3,(H,31,32)
InChIKeyMSVRPEKKZUPKBQ-UHFFFAOYSA-N
XLogP7.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.40
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2,3-dichloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dichloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,3-dichloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid (CID 163786292) is 2-[2,3-dichloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,3-dichloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,3-dichloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(CCC(=O)c2ccc(C3=CC=C(C(F)(F)F)CC3)s2)c(Cl)c1Cl)C(=O)O.
What is the InChIKey of 2-[2,3-dichloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is MSVRPEKKZUPKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2F3O4S/c1-23(2,22(31)32)33-17-10-6-14(20(25)21(17)26)5-9-16(30)19-12-11-18(34-19)13-3-7-15(8-4-13)24(27,28)29/h3,6-7,10-12H,4-5,8-9H2,1-2H3,(H,31,32).
What are the key properties of 2-[2,3-dichloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid?
2-[2,3-dichloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 533.40 g/mol, XLogP of 7.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dichloro-4-[3-oxo-3-[5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 163786292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).