2-[2-carboxy-2-(3,4-dichlorophenyl)ethyl]benzoic acid

C16H12Cl2O4 — CID 83954012

IUPAC2-[2-carboxy-2-(3,4-dichlorophenyl)ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CC(C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2O4/c17-13-6-5-10(8-14(13)18)12(16(21)22)7-9-3-1-2-4-11(9)15(19)20/h1-6,8,12H,7H2,(H,19,20)(H,21,22)
InChIKeyGNCKIFXRILTMCU-UHFFFAOYSA-N
MW339.17 g/mol
LogP4.10
Rot. Bonds5

About 2-[2-carboxy-2-(3,4-dichlorophenyl)ethyl]benzoic acid

2-[2-carboxy-2-(3,4-dichlorophenyl)ethyl]benzoic acid (PubChem CID 83954012) has the molecular formula C16H12Cl2O4 and a molecular weight of 339.17 g/mol. Its IUPAC name is 2-[2-carboxy-2-(3,4-dichlorophenyl)ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-carboxy-2-(3,4-dichlorophenyl)ethyl]benzoic acid
PubChem CID83954012
Molecular FormulaC16H12Cl2O4
Molecular Weight339.17 g/mol
Exact Mass338.01
IUPAC Name2-[2-carboxy-2-(3,4-dichlorophenyl)ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CC(C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2O4/c17-13-6-5-10(8-14(13)18)12(16(21)22)7-9-3-1-2-4-11(9)15(19)20/h1-6,8,12H,7H2,(H,19,20)(H,21,22)
InChIKeyGNCKIFXRILTMCU-UHFFFAOYSA-N
XLogP4.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-carboxy-2-phenylethyl)benzoic acid
CID 67665092
2,3-bis(3,4-dichlorophenyl)propanoic acid
CID 131874584
2-(3-chloro-4-methylphenyl)-3-(2,4-dichlorophenyl)propanoic acid
CID 83954730
2-[2-(3-chloro-4-piperidin-1-ylphenyl)propyl]benzoic acid
CID 154251085
2-(3,4-dichlorophenyl)hexanoic acid
CID 18626644
2-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid
CID 43139536
3-(2-chloro-3-fluorophenyl)-2-(3-chlorophenyl)propanoic acid
CID 115983264
2-[2-(2-chlorophenyl)ethyl]benzoic acid
CID 70516593
3-(3,4-dichlorophenyl)-3-phenylpropanoic acid
CID 3018921
2-[2-(3,4-dichlorophenyl)-4-methylsulfonylbutyl]benzamide
CID 67623192
2-[(2R)-2-aminopropyl]benzoic acid
CID 20581914
2-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 154054083

Frequently Asked Questions

What is the IUPAC name of 2-[2-carboxy-2-(3,4-dichlorophenyl)ethyl]benzoic acid?
The IUPAC name of 2-[2-carboxy-2-(3,4-dichlorophenyl)ethyl]benzoic acid (CID 83954012) is 2-[2-carboxy-2-(3,4-dichlorophenyl)ethyl]benzoic acid.
What is the SMILES notation for 2-[2-carboxy-2-(3,4-dichlorophenyl)ethyl]benzoic acid?
The canonical SMILES for 2-[2-carboxy-2-(3,4-dichlorophenyl)ethyl]benzoic acid is O=C(O)c1ccccc1CC(C(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[2-carboxy-2-(3,4-dichlorophenyl)ethyl]benzoic acid?
The InChIKey is GNCKIFXRILTMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O4/c17-13-6-5-10(8-14(13)18)12(16(21)22)7-9-3-1-2-4-11(9)15(19)20/h1-6,8,12H,7H2,(H,19,20)(H,21,22).
What are the key properties of 2-[2-carboxy-2-(3,4-dichlorophenyl)ethyl]benzoic acid?
2-[2-carboxy-2-(3,4-dichlorophenyl)ethyl]benzoic acid has a molecular weight of 339.17 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carboxy-2-(3,4-dichlorophenyl)ethyl]benzoic acid is sourced from PubChem (CID 83954012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).