[2-(2,6-dichloroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)methoxy]benzoate

C22H16Cl2FNO4 — CID 46816688

IUPAC[2-(2,6-dichloroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)methoxy]benzoate
SMILESO=C(COC(=O)c1cccc(OCc2ccc(F)cc2)c1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C22H16Cl2FNO4/c23-18-5-2-6-19(24)21(18)26-20(27)13-30-22(28)15-3-1-4-17(11-15)29-12-14-7-9-16(25)10-8-14/h1-11H,12-13H2,(H,26,27)
InChIKeyLZEQQEXCTCVORH-UHFFFAOYSA-N
MW448.28 g/mol
LogP5.51
Rot. Bonds7

About [2-(2,6-dichloroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)methoxy]benzoate

[2-(2,6-dichloroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)methoxy]benzoate (PubChem CID 46816688) has the molecular formula C22H16Cl2FNO4 and a molecular weight of 448.28 g/mol. Its IUPAC name is [2-(2,6-dichloroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)methoxy]benzoate.

Molecular Properties

Compound Name[2-(2,6-dichloroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)methoxy]benzoate
PubChem CID46816688
Molecular FormulaC22H16Cl2FNO4
Molecular Weight448.28 g/mol
Exact Mass447.04
IUPAC Name[2-(2,6-dichloroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)methoxy]benzoate
SMILESO=C(COC(=O)c1cccc(OCc2ccc(F)cc2)c1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C22H16Cl2FNO4/c23-18-5-2-6-19(24)21(18)26-20(27)13-30-22(28)15-3-1-4-17(11-15)29-12-14-7-9-16(25)10-8-14/h1-11H,12-13H2,(H,26,27)
InChIKeyLZEQQEXCTCVORH-UHFFFAOYSA-N
XLogP5.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.28
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)methoxy]benzoate?
The IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)methoxy]benzoate (CID 46816688) is [2-(2,6-dichloroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)methoxy]benzoate.
What is the SMILES notation for [2-(2,6-dichloroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)methoxy]benzoate?
The canonical SMILES for [2-(2,6-dichloroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)methoxy]benzoate is O=C(COC(=O)c1cccc(OCc2ccc(F)cc2)c1)Nc1c(Cl)cccc1Cl.
What is the InChIKey of [2-(2,6-dichloroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)methoxy]benzoate?
The InChIKey is LZEQQEXCTCVORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FNO4/c23-18-5-2-6-19(24)21(18)26-20(27)13-30-22(28)15-3-1-4-17(11-15)29-12-14-7-9-16(25)10-8-14/h1-11H,12-13H2,(H,26,27).
What are the key properties of [2-(2,6-dichloroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)methoxy]benzoate?
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)methoxy]benzoate has a molecular weight of 448.28 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)methoxy]benzoate is sourced from PubChem (CID 46816688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).