2-[1-(2,6-dichloro-3-fluorophenyl)ethoxycarbonyl]benzoic acid

C16H11Cl2FO4 — CID 141368661

IUPAC2-[1-(2,6-dichloro-3-fluorophenyl)ethoxycarbonyl]benzoic acid
SMILESCC(OC(=O)c1ccccc1C(=O)O)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C16H11Cl2FO4/c1-8(13-11(17)6-7-12(19)14(13)18)23-16(22)10-5-3-2-4-9(10)15(20)21/h2-8H,1H3,(H,20,21)
InChIKeyOEYWYLNJHXLWDU-UHFFFAOYSA-N
MW357.16 g/mol
LogP4.75
Rot. Bonds4

About 2-[1-(2,6-dichloro-3-fluorophenyl)ethoxycarbonyl]benzoic acid

2-[1-(2,6-dichloro-3-fluorophenyl)ethoxycarbonyl]benzoic acid (PubChem CID 141368661) has the molecular formula C16H11Cl2FO4 and a molecular weight of 357.16 g/mol. Its IUPAC name is 2-[1-(2,6-dichloro-3-fluorophenyl)ethoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[1-(2,6-dichloro-3-fluorophenyl)ethoxycarbonyl]benzoic acid
PubChem CID141368661
Molecular FormulaC16H11Cl2FO4
Molecular Weight357.16 g/mol
Exact Mass356.00
IUPAC Name2-[1-(2,6-dichloro-3-fluorophenyl)ethoxycarbonyl]benzoic acid
SMILESCC(OC(=O)c1ccccc1C(=O)O)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C16H11Cl2FO4/c1-8(13-11(17)6-7-12(19)14(13)18)23-16(22)10-5-3-2-4-9(10)15(20)21/h2-8H,1H3,(H,20,21)
InChIKeyOEYWYLNJHXLWDU-UHFFFAOYSA-N
XLogP4.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dichloro-3-fluorophenyl)ethyl acetate;ethane
CID 143190128
1-(2,6-dichloro-3-fluorophenyl)ethyl 4-(2-oxoimidazolidin-1-yl)benzoate
CID 60584670
2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid
CID 68718515
1-(2,6-dichloro-3-fluorophenyl)ethyl methanesulfonate
CID 58532496
1,4-dichlorobenzene;phthalic acid
CID 146444395
6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid
CID 67075849
2-(8-methylnonan-3-yloxycarbonyl)benzoic acid
CID 54148772
1-phenylethyl 2,3-difluorobenzoate
CID 62865632
3-chloro-2-(1-fluoroethyl)benzoic acid
CID 84671086
2-(6-chloro-2,3-difluorophenyl)propanoic acid
CID 130512139
2-(2,3,4-trichlorophenoxy)carbonylbenzoic acid
CID 151222246
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-dichloro-3-fluorophenyl)ethoxycarbonyl]benzoic acid?
The IUPAC name of 2-[1-(2,6-dichloro-3-fluorophenyl)ethoxycarbonyl]benzoic acid (CID 141368661) is 2-[1-(2,6-dichloro-3-fluorophenyl)ethoxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[1-(2,6-dichloro-3-fluorophenyl)ethoxycarbonyl]benzoic acid?
The canonical SMILES for 2-[1-(2,6-dichloro-3-fluorophenyl)ethoxycarbonyl]benzoic acid is CC(OC(=O)c1ccccc1C(=O)O)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 2-[1-(2,6-dichloro-3-fluorophenyl)ethoxycarbonyl]benzoic acid?
The InChIKey is OEYWYLNJHXLWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2FO4/c1-8(13-11(17)6-7-12(19)14(13)18)23-16(22)10-5-3-2-4-9(10)15(20)21/h2-8H,1H3,(H,20,21).
What are the key properties of 2-[1-(2,6-dichloro-3-fluorophenyl)ethoxycarbonyl]benzoic acid?
2-[1-(2,6-dichloro-3-fluorophenyl)ethoxycarbonyl]benzoic acid has a molecular weight of 357.16 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-dichloro-3-fluorophenyl)ethoxycarbonyl]benzoic acid is sourced from PubChem (CID 141368661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).