2-[2-(2-carboxy-5-chlorophenyl)-3-fluorophenyl]-4-chlorobenzoic acid

C20H11Cl2FO4 — CID 158284619

IUPAC2-[2-(2-carboxy-5-chlorophenyl)-3-fluorophenyl]-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1-c1cccc(F)c1-c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C20H11Cl2FO4/c21-10-4-6-13(19(24)25)15(8-10)12-2-1-3-17(23)18(12)16-9-11(22)5-7-14(16)20(26)27/h1-9H,(H,24,25)(H,26,27)
InChIKeyGKPYJDCNJSCLCT-UHFFFAOYSA-N
MW405.21 g/mol
LogP5.86
Rot. Bonds4

About 2-[2-(2-carboxy-5-chlorophenyl)-3-fluorophenyl]-4-chlorobenzoic acid

2-[2-(2-carboxy-5-chlorophenyl)-3-fluorophenyl]-4-chlorobenzoic acid (PubChem CID 158284619) has the molecular formula C20H11Cl2FO4 and a molecular weight of 405.21 g/mol. Its IUPAC name is 2-[2-(2-carboxy-5-chlorophenyl)-3-fluorophenyl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[2-(2-carboxy-5-chlorophenyl)-3-fluorophenyl]-4-chlorobenzoic acid
PubChem CID158284619
Molecular FormulaC20H11Cl2FO4
Molecular Weight405.21 g/mol
Exact Mass404.00
IUPAC Name2-[2-(2-carboxy-5-chlorophenyl)-3-fluorophenyl]-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1-c1cccc(F)c1-c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C20H11Cl2FO4/c21-10-4-6-13(19(24)25)15(8-10)12-2-1-3-17(23)18(12)16-9-11(22)5-7-14(16)20(26)27/h1-9H,(H,24,25)(H,26,27)
InChIKeyGKPYJDCNJSCLCT-UHFFFAOYSA-N
XLogP5.86
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.21
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-carboxy-5-chlorophenyl)-3-fluorophenyl]-4-chlorobenzoic acid?
The IUPAC name of 2-[2-(2-carboxy-5-chlorophenyl)-3-fluorophenyl]-4-chlorobenzoic acid (CID 158284619) is 2-[2-(2-carboxy-5-chlorophenyl)-3-fluorophenyl]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[2-(2-carboxy-5-chlorophenyl)-3-fluorophenyl]-4-chlorobenzoic acid?
The canonical SMILES for 2-[2-(2-carboxy-5-chlorophenyl)-3-fluorophenyl]-4-chlorobenzoic acid is O=C(O)c1ccc(Cl)cc1-c1cccc(F)c1-c1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 2-[2-(2-carboxy-5-chlorophenyl)-3-fluorophenyl]-4-chlorobenzoic acid?
The InChIKey is GKPYJDCNJSCLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2FO4/c21-10-4-6-13(19(24)25)15(8-10)12-2-1-3-17(23)18(12)16-9-11(22)5-7-14(16)20(26)27/h1-9H,(H,24,25)(H,26,27).
What are the key properties of 2-[2-(2-carboxy-5-chlorophenyl)-3-fluorophenyl]-4-chlorobenzoic acid?
2-[2-(2-carboxy-5-chlorophenyl)-3-fluorophenyl]-4-chlorobenzoic acid has a molecular weight of 405.21 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-carboxy-5-chlorophenyl)-3-fluorophenyl]-4-chlorobenzoic acid is sourced from PubChem (CID 158284619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).