2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid

C22H17ClFNO4 — CID 54591972

IUPAC2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid
SMILESCCOc1cccc(-c2cc(F)c(NC(=O)c3ccccc3C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C22H17ClFNO4/c1-2-29-15-7-5-6-13(10-15)14-11-18(23)20(19(24)12-14)25-21(26)16-8-3-4-9-17(16)22(27)28/h3-12H,2H2,1H3,(H,25,26)(H,27,28)
InChIKeyXFPJQFSZGPECPE-UHFFFAOYSA-N
MW413.83 g/mol
LogP5.50
Rot. Bonds6

About 2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid

2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid (PubChem CID 54591972) has the molecular formula C22H17ClFNO4 and a molecular weight of 413.83 g/mol. Its IUPAC name is 2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid
PubChem CID54591972
Molecular FormulaC22H17ClFNO4
Molecular Weight413.83 g/mol
Exact Mass413.08
IUPAC Name2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid
SMILESCCOc1cccc(-c2cc(F)c(NC(=O)c3ccccc3C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C22H17ClFNO4/c1-2-29-15-7-5-6-13(10-15)14-11-18(23)20(19(24)12-14)25-21(26)16-8-3-4-9-17(16)22(27)28/h3-12H,2H2,1H3,(H,25,26)(H,27,28)
InChIKeyXFPJQFSZGPECPE-UHFFFAOYSA-N
XLogP5.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.83
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid (CID 54591972) is 2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid is CCOc1cccc(-c2cc(F)c(NC(=O)c3ccccc3C(=O)O)c(Cl)c2)c1.
What is the InChIKey of 2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid?
The InChIKey is XFPJQFSZGPECPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFNO4/c1-2-29-15-7-5-6-13(10-15)14-11-18(23)20(19(24)12-14)25-21(26)16-8-3-4-9-17(16)22(27)28/h3-12H,2H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid?
2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid has a molecular weight of 413.83 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 54591972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).