4-(2,4-dichloro-6-propylphenyl)-4-(3-fluoro-2-methylphenyl)-2,3-dimethylbutanoic acid

C22H25Cl2FO2 — CID 142211635

IUPAC4-(2,4-dichloro-6-propylphenyl)-4-(3-fluoro-2-methylphenyl)-2,3-dimethylbutanoic acid
SMILESCCCc1cc(Cl)cc(Cl)c1C(c1cccc(F)c1C)C(C)C(C)C(=O)O
InChIInChI=1S/C22H25Cl2FO2/c1-5-7-15-10-16(23)11-18(24)21(15)20(12(2)13(3)22(26)27)17-8-6-9-19(25)14(17)4/h6,8-13,20H,5,7H2,1-4H3,(H,26,27)
InChIKeyVAYPCRKZORLKHE-UHFFFAOYSA-N
MW411.34 g/mol
LogP6.88
Rot. Bonds7

About 4-(2,4-dichloro-6-propylphenyl)-4-(3-fluoro-2-methylphenyl)-2,3-dimethylbutanoic acid

4-(2,4-dichloro-6-propylphenyl)-4-(3-fluoro-2-methylphenyl)-2,3-dimethylbutanoic acid (PubChem CID 142211635) has the molecular formula C22H25Cl2FO2 and a molecular weight of 411.34 g/mol. Its IUPAC name is 4-(2,4-dichloro-6-propylphenyl)-4-(3-fluoro-2-methylphenyl)-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(2,4-dichloro-6-propylphenyl)-4-(3-fluoro-2-methylphenyl)-2,3-dimethylbutanoic acid
PubChem CID142211635
Molecular FormulaC22H25Cl2FO2
Molecular Weight411.34 g/mol
Exact Mass410.12
IUPAC Name4-(2,4-dichloro-6-propylphenyl)-4-(3-fluoro-2-methylphenyl)-2,3-dimethylbutanoic acid
SMILESCCCc1cc(Cl)cc(Cl)c1C(c1cccc(F)c1C)C(C)C(C)C(=O)O
InChIInChI=1S/C22H25Cl2FO2/c1-5-7-15-10-16(23)11-18(24)21(15)20(12(2)13(3)22(26)27)17-8-6-9-19(25)14(17)4/h6,8-13,20H,5,7H2,1-4H3,(H,26,27)
InChIKeyVAYPCRKZORLKHE-UHFFFAOYSA-N
XLogP6.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.34
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[4-[2-(3,5-Dichlorophenyl)ethynyl]-2-fluorophenyl]propanoic acid
CID 66562392
o,p'-Dichlorodiphenylacetic acid
CID 36678
3-[4-[2-(4-Chloro-2-methylphenyl)ethynyl]phenyl]propanoic acid
CID 71562423
2-(2-(2,6-Dichlorobenzyl)phenyl)acetic acid
CID 45268160
3,3-Bis(p-chlorophenyl)propionic acid
CID 75681
3-Biphenylacetic acid, 4',5-dichloro-alpha-methyl-
CID 53384
3-Biphenylacetic acid, 4'-chloro-5-fluoro-alpha-methyl-
CID 53386
Butyric acid, 4-(3-chloro-4-cyclohexylphenyl)-
CID 36241
Benzenebutanoic acid, 3-chloro-4-(1-methylethyl)-
CID 208672
2-[(3Z)-3-[(3-chlorophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid
CID 164619202
12,14-Dichlorodehydroabietic acid
CID 47606
2-(3',5'-Dichloro-2-fluoro-biphenyl-4-yl) propionic acid
CID 11565868

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-6-propylphenyl)-4-(3-fluoro-2-methylphenyl)-2,3-dimethylbutanoic acid?
The IUPAC name of 4-(2,4-dichloro-6-propylphenyl)-4-(3-fluoro-2-methylphenyl)-2,3-dimethylbutanoic acid (CID 142211635) is 4-(2,4-dichloro-6-propylphenyl)-4-(3-fluoro-2-methylphenyl)-2,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(2,4-dichloro-6-propylphenyl)-4-(3-fluoro-2-methylphenyl)-2,3-dimethylbutanoic acid?
The canonical SMILES for 4-(2,4-dichloro-6-propylphenyl)-4-(3-fluoro-2-methylphenyl)-2,3-dimethylbutanoic acid is CCCc1cc(Cl)cc(Cl)c1C(c1cccc(F)c1C)C(C)C(C)C(=O)O.
What is the InChIKey of 4-(2,4-dichloro-6-propylphenyl)-4-(3-fluoro-2-methylphenyl)-2,3-dimethylbutanoic acid?
The InChIKey is VAYPCRKZORLKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2FO2/c1-5-7-15-10-16(23)11-18(24)21(15)20(12(2)13(3)22(26)27)17-8-6-9-19(25)14(17)4/h6,8-13,20H,5,7H2,1-4H3,(H,26,27).
What are the key properties of 4-(2,4-dichloro-6-propylphenyl)-4-(3-fluoro-2-methylphenyl)-2,3-dimethylbutanoic acid?
4-(2,4-dichloro-6-propylphenyl)-4-(3-fluoro-2-methylphenyl)-2,3-dimethylbutanoic acid has a molecular weight of 411.34 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-6-propylphenyl)-4-(3-fluoro-2-methylphenyl)-2,3-dimethylbutanoic acid is sourced from PubChem (CID 142211635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).