2-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid

C16H13Cl2FO2 — CID 60793915

IUPAC2-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(F)cc1)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl2FO2/c17-14-6-3-11(9-15(14)18)8-12(16(20)21)7-10-1-4-13(19)5-2-10/h1-6,9,12H,7-8H2,(H,20,21)
InChIKeyUSLOKSWYMWZHKZ-UHFFFAOYSA-N
MW327.18 g/mol
LogP4.62
Rot. Bonds5

About 2-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid

2-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid (PubChem CID 60793915) has the molecular formula C16H13Cl2FO2 and a molecular weight of 327.18 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
PubChem CID60793915
Molecular FormulaC16H13Cl2FO2
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name2-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(F)cc1)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl2FO2/c17-14-6-3-11(9-15(14)18)8-12(16(20)21)7-10-1-4-13(19)5-2-10/h1-6,9,12H,7-8H2,(H,20,21)
InChIKeyUSLOKSWYMWZHKZ-UHFFFAOYSA-N
XLogP4.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 107882988
2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793205
2-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)propanoic acid
CID 60794085
2-[(3,4-dichlorophenyl)methyl]propanedioic acid
CID 69044923
2-[(4-fluorophenyl)methyl]-3-(4-iodophenyl)propanoic acid
CID 65477236
2-[(2-chloro-6-fluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 61495740
2-[(4-fluorophenyl)methyl]-3-hydroxypropanoic acid
CID 54270409
2-[(5-chloropyrazin-2-yl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 103055126
2-[(4-fluorophenyl)methyl]-4-hydroxybutanoic acid
CID 79418299
2-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 114930793
2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentanoic acid
CID 107883000
2-[(4-chlorophenyl)methyl]-3-(2,5-dichlorophenyl)propanoic acid
CID 65316701

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid (CID 60793915) is 2-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid is O=C(O)C(Cc1ccc(F)cc1)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is USLOKSWYMWZHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FO2/c17-14-6-3-11(9-15(14)18)8-12(16(20)21)7-10-1-4-13(19)5-2-10/h1-6,9,12H,7-8H2,(H,20,21).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid?
2-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 327.18 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 60793915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).