[2-(4-chloroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate

C16H13ClFNO4 — CID 7490744

IUPAC[2-(4-chloroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C16H13ClFNO4/c1-22-12-6-7-13(14(18)8-12)16(21)23-9-15(20)19-11-4-2-10(17)3-5-11/h2-8H,9H2,1H3,(H,19,20)
InChIKeyKNVTUUYTLLAOKJ-UHFFFAOYSA-N
MW337.73 g/mol
LogP3.28
Rot. Bonds5

About [2-(4-chloroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate

[2-(4-chloroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate (PubChem CID 7490744) has the molecular formula C16H13ClFNO4 and a molecular weight of 337.73 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
PubChem CID7490744
Molecular FormulaC16H13ClFNO4
Molecular Weight337.73 g/mol
Exact Mass337.05
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C16H13ClFNO4/c1-22-12-6-7-13(14(18)8-12)16(21)23-9-15(20)19-11-4-2-10(17)3-5-11/h2-8H,9H2,1H3,(H,19,20)
InChIKeyKNVTUUYTLLAOKJ-UHFFFAOYSA-N
XLogP3.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[[(2,4-Dichlorophenyl)amino]carbonyl]-3,3-dimethyl-2-oxobutoxy]benzoic acid
CID 93969
[2-(2-Chloroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556882
4-({[3-(Trifluoromethyl)phenyl]carbamoyl}methoxy)benzoic acid
CID 3790288
Propyl 3-{[(2-chlorophenoxy)acetyl]amino}benzoate
CID 1563240
[(4-Fluorophenyl)carbamoyl]methyl 2-(4-methoxyphenyl)acetate
CID 2335014
2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoic acid
CID 11186257
Ethyl 3-{[(2-chlorophenoxy)acetyl]amino}benzoate
CID 707265
Ethyl (4-{[(3-chloro-2-methylphenyl)amino]carbonyl}phenoxy)acetate
CID 733362
2-[(4-Chlorophenyl)amino]-2-oxoethyl 4-hydroxybenzoate
CID 883521
4-Chloro-2-[(4-methoxybenzoyl)amino]phenyl 4-methoxybenzoate
CID 1020005
2-(3-Chlorophenoxy)acetic acid [4-[(4-methylanilino)-oxomethyl]phenyl] ester
CID 1193358
[2-(4-Carbamoylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 2108782

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate (CID 7490744) is [2-(4-chloroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate?
The InChIKey is KNVTUUYTLLAOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO4/c1-22-12-6-7-13(14(18)8-12)16(21)23-9-15(20)19-11-4-2-10(17)3-5-11/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate?
[2-(4-chloroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate has a molecular weight of 337.73 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate is sourced from PubChem (CID 7490744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).