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

C16H13Cl2FO2 — CID 60793636

IUPAC2-[(2,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1cccc(F)c1)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2FO2/c17-13-5-4-11(15(18)9-13)8-12(16(20)21)6-10-2-1-3-14(19)7-10/h1-5,7,9,12H,6,8H2,(H,20,21)
InChIKeyPNRFYUZDXXLIPK-UHFFFAOYSA-N
MW327.18 g/mol
LogP4.62
Rot. Bonds5

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

2-[(2,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)propanoic acid (PubChem CID 60793636) has the molecular formula C16H13Cl2FO2 and a molecular weight of 327.18 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)propanoic acid
PubChem CID60793636
Molecular FormulaC16H13Cl2FO2
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name2-[(2,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1cccc(F)c1)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2FO2/c17-13-5-4-11(15(18)9-13)8-12(16(20)21)6-10-2-1-3-14(19)7-10/h1-5,7,9,12H,6,8H2,(H,20,21)
InChIKeyPNRFYUZDXXLIPK-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-[(3-chlorophenyl)methyl]-3-(2,4-dichlorophenyl)propanoic acid
CID 60794211
2-[(2-bromo-4-fluorophenyl)methyl]-3-(3-chlorophenyl)propanoic acid
CID 60793370
2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793205
(2R)-2-[(3-fluorophenyl)methyl]butanedioic acid
CID 96723137
(2S)-5-[(3-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methyl]-5-oxopentanoic acid
CID 156884247
1-(2,4-dichlorophenyl)-3-(3-fluorophenyl)-2-methylpropan-2-ol
CID 114833275
2-[(4-bromophenyl)methyl]-3-(4-chloro-2-fluorophenyl)propanoic acid
CID 114851068
2-[(4-chlorophenyl)methyl]-3-(2,5-dichlorophenyl)propanoic acid
CID 65316701
2-[(3-fluorophenyl)methyl]-5-phenylpent-4-enoic acid
CID 79422053
2-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 107882988
2-[(3-chlorophenyl)methyl]-4-fluorobutanoic acid
CID 80694134
disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride
CID 174597525

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)propanoic acid?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)propanoic acid (CID 60793636) is 2-[(2,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)propanoic acid is O=C(O)C(Cc1cccc(F)c1)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)propanoic acid?
The InChIKey is PNRFYUZDXXLIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FO2/c17-13-5-4-11(15(18)9-13)8-12(16(20)21)6-10-2-1-3-14(19)7-10/h1-5,7,9,12H,6,8H2,(H,20,21).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)propanoic acid?
2-[(2,4-dichlorophenyl)methyl]-3-(3-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-[(2,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 60793636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).