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

C16H13Cl3O2 — CID 60794085

IUPAC2-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Cl)c(Cl)c1)Cc1ccccc1Cl
InChIInChI=1S/C16H13Cl3O2/c17-13-4-2-1-3-11(13)9-12(16(20)21)7-10-5-6-14(18)15(19)8-10/h1-6,8,12H,7,9H2,(H,20,21)
InChIKeySZNAAQBQQUJFBQ-UHFFFAOYSA-N
MW343.64 g/mol
LogP5.13
Rot. Bonds5

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

2-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)propanoic acid (PubChem CID 60794085) has the molecular formula C16H13Cl3O2 and a molecular weight of 343.64 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)propanoic acid
PubChem CID60794085
Molecular FormulaC16H13Cl3O2
Molecular Weight343.64 g/mol
Exact Mass342.00
IUPAC Name2-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Cl)c(Cl)c1)Cc1ccccc1Cl
InChIInChI=1S/C16H13Cl3O2/c17-13-4-2-1-3-11(13)9-12(16(20)21)7-10-5-6-14(18)15(19)8-10/h1-6,8,12H,7,9H2,(H,20,21)
InChIKeySZNAAQBQQUJFBQ-UHFFFAOYSA-N
XLogP5.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.64
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793915
2-[(4-chlorophenyl)methyl]-3-(2,5-dichlorophenyl)propanoic acid
CID 65316701
2-[(3,4-dichlorophenyl)methyl]propanedioic acid
CID 69044923
2-[(2-chlorophenyl)methyl]-5-phenylpentanoic acid
CID 63402472
(2R,4S)-2-amino-4-[(2-chlorophenyl)methyl]pentanedioic acid
CID 10880215
2-[(3-chlorophenyl)methyl]-3-(2,4-dichlorophenyl)propanoic acid
CID 60794211
2-[(2-chlorophenyl)methyl]-3-cyclopropylpropanoic acid
CID 79418256
2-[(2-chloro-5-fluorophenyl)methyl]-3-(2-fluorophenyl)propanoic acid
CID 102616907
(2S)-2-(2-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoic acid
CID 100540005
3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoic acid
CID 169444867
2-[(2-chlorophenyl)methyl]-5-phenylpent-4-ynoic acid
CID 79422249
2-[(2-chlorophenyl)methyl]octanoic acid
CID 60793381

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)propanoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)propanoic acid (CID 60794085) is 2-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)propanoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)propanoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)propanoic acid is O=C(O)C(Cc1ccc(Cl)c(Cl)c1)Cc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)propanoic acid?
The InChIKey is SZNAAQBQQUJFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3O2/c17-13-4-2-1-3-11(13)9-12(16(20)21)7-10-5-6-14(18)15(19)8-10/h1-6,8,12H,7,9H2,(H,20,21).
What are the key properties of 2-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)propanoic acid?
2-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)propanoic acid has a molecular weight of 343.64 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)propanoic acid is sourced from PubChem (CID 60794085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).