2,6-dichloro-4-[3-(3-methoxyphenyl)propanoyl]benzoic acid

C17H14Cl2O4 — CID 167567818

IUPAC2,6-dichloro-4-[3-(3-methoxyphenyl)propanoyl]benzoic acid
SMILESCOc1cccc(CCC(=O)c2cc(Cl)c(C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C17H14Cl2O4/c1-23-12-4-2-3-10(7-12)5-6-15(20)11-8-13(18)16(17(21)22)14(19)9-11/h2-4,7-9H,5-6H2,1H3,(H,21,22)
InChIKeyRFEGGPZCTKBHRF-UHFFFAOYSA-N
MW353.20 g/mol
LogP4.52
Rot. Bonds6

About 2,6-dichloro-4-[3-(3-methoxyphenyl)propanoyl]benzoic acid

2,6-dichloro-4-[3-(3-methoxyphenyl)propanoyl]benzoic acid (PubChem CID 167567818) has the molecular formula C17H14Cl2O4 and a molecular weight of 353.20 g/mol. Its IUPAC name is 2,6-dichloro-4-[3-(3-methoxyphenyl)propanoyl]benzoic acid.

Molecular Properties

Compound Name2,6-dichloro-4-[3-(3-methoxyphenyl)propanoyl]benzoic acid
PubChem CID167567818
Molecular FormulaC17H14Cl2O4
Molecular Weight353.20 g/mol
Exact Mass352.03
IUPAC Name2,6-dichloro-4-[3-(3-methoxyphenyl)propanoyl]benzoic acid
SMILESCOc1cccc(CCC(=O)c2cc(Cl)c(C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C17H14Cl2O4/c1-23-12-4-2-3-10(7-12)5-6-15(20)11-8-13(18)16(17(21)22)14(19)9-11/h2-4,7-9H,5-6H2,1H3,(H,21,22)
InChIKeyRFEGGPZCTKBHRF-UHFFFAOYSA-N
XLogP4.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxyphenyl)-1-(2,4,6-trichlorophenyl)ethanone
CID 105348903
1-(2,6-dimethylphenyl)-3-(3-methoxyphenyl)propan-1-one
CID 24725838
4-chloro-3-[3-(3-methoxyphenyl)propanoylamino]benzoic acid
CID 141007935
3-(3-methoxyphenyl)-1-(1-methylpyrrol-3-yl)propan-1-one
CID 95456132
4-(3-methoxyphenyl)-1-(methylamino)butan-2-one
CID 112517732
6-(3-methoxyphenyl)-1-(4-methoxyphenyl)hexan-1-one
CID 164679633
5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carboxylic acid
CID 166518775
2,6-dichloro-4-[2-[(3-methoxyphenyl)-methylphosphoryl]ethyl]benzoic acid
CID 175512520
5-(3-methoxyphenyl)-2-oxopentanoic acid
CID 57090432
3-chloro-N-[2-(3-methoxyphenyl)ethyl]-N-methylpropanamide
CID 115162712
3-[3-(3-methoxyphenyl)propanoyl-methylamino]propanoic acid
CID 60989775
1-(3-chloro-5-methylphenyl)-2-(3-methoxyphenyl)ethanone
CID 81324031

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[3-(3-methoxyphenyl)propanoyl]benzoic acid?
The IUPAC name of 2,6-dichloro-4-[3-(3-methoxyphenyl)propanoyl]benzoic acid (CID 167567818) is 2,6-dichloro-4-[3-(3-methoxyphenyl)propanoyl]benzoic acid.
What is the SMILES notation for 2,6-dichloro-4-[3-(3-methoxyphenyl)propanoyl]benzoic acid?
The canonical SMILES for 2,6-dichloro-4-[3-(3-methoxyphenyl)propanoyl]benzoic acid is COc1cccc(CCC(=O)c2cc(Cl)c(C(=O)O)c(Cl)c2)c1.
What is the InChIKey of 2,6-dichloro-4-[3-(3-methoxyphenyl)propanoyl]benzoic acid?
The InChIKey is RFEGGPZCTKBHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2O4/c1-23-12-4-2-3-10(7-12)5-6-15(20)11-8-13(18)16(17(21)22)14(19)9-11/h2-4,7-9H,5-6H2,1H3,(H,21,22).
What are the key properties of 2,6-dichloro-4-[3-(3-methoxyphenyl)propanoyl]benzoic acid?
2,6-dichloro-4-[3-(3-methoxyphenyl)propanoyl]benzoic acid has a molecular weight of 353.20 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[3-(3-methoxyphenyl)propanoyl]benzoic acid is sourced from PubChem (CID 167567818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).