[2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate

C16H12Cl2FNO4 — CID 8702259

IUPAC[2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C16H12Cl2FNO4/c1-23-14-5-2-9(6-13(14)19)16(22)24-8-15(21)20-10-3-4-11(17)12(18)7-10/h2-7H,8H2,1H3,(H,20,21)
InChIKeyRIKJUMNMMUWJKR-UHFFFAOYSA-N
MW372.18 g/mol
LogP3.94
Rot. Bonds5

About [2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate

[2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate (PubChem CID 8702259) has the molecular formula C16H12Cl2FNO4 and a molecular weight of 372.18 g/mol. Its IUPAC name is [2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
PubChem CID8702259
Molecular FormulaC16H12Cl2FNO4
Molecular Weight372.18 g/mol
Exact Mass371.01
IUPAC Name[2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C16H12Cl2FNO4/c1-23-14-5-2-9(6-13(14)19)16(22)24-8-15(21)20-10-3-4-11(17)12(18)7-10/h2-7H,8H2,1H3,(H,20,21)
InChIKeyRIKJUMNMMUWJKR-UHFFFAOYSA-N
XLogP3.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.18
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269931
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8540649
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859616
[2-(4-ethylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991360
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991388
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-fluoro-4-methoxybenzoate
CID 7522974
[2-(3-bromoanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991384
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562417
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 2391050
[2-(4-butylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702354
[2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 25439557
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-fluoro-4-methoxybenzoate
CID 7991426

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
The IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate (CID 8702259) is [2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate.
What is the SMILES notation for [2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
The canonical SMILES for [2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1F.
What is the InChIKey of [2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
The InChIKey is RIKJUMNMMUWJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2FNO4/c1-23-14-5-2-9(6-13(14)19)16(22)24-8-15(21)20-10-3-4-11(17)12(18)7-10/h2-7H,8H2,1H3,(H,20,21).
What are the key properties of [2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate has a molecular weight of 372.18 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate is sourced from PubChem (CID 8702259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).