[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-chloro-6-fluorobenzoate

C22H17ClFNO4 — CID 4802517

IUPAC[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-chloro-6-fluorobenzoate
SMILESCOc1cccc(NC(=O)C(OC(=O)c2c(F)cccc2Cl)c2ccccc2)c1
InChIInChI=1S/C22H17ClFNO4/c1-28-16-10-5-9-15(13-16)25-21(26)20(14-7-3-2-4-8-14)29-22(27)19-17(23)11-6-12-18(19)24/h2-13,20H,1H3,(H,25,26)
InChIKeySCBYQMQWDQFZGN-UHFFFAOYSA-N
MW413.83 g/mol
LogP5.02
Rot. Bonds6

About [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-chloro-6-fluorobenzoate

[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-chloro-6-fluorobenzoate (PubChem CID 4802517) has the molecular formula C22H17ClFNO4 and a molecular weight of 413.83 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-chloro-6-fluorobenzoate
PubChem CID4802517
Molecular FormulaC22H17ClFNO4
Molecular Weight413.83 g/mol
Exact Mass413.08
IUPAC Name[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-chloro-6-fluorobenzoate
SMILESCOc1cccc(NC(=O)C(OC(=O)c2c(F)cccc2Cl)c2ccccc2)c1
InChIInChI=1S/C22H17ClFNO4/c1-28-16-10-5-9-15(13-16)25-21(26)20(14-7-3-2-4-8-14)29-22(27)19-17(23)11-6-12-18(19)24/h2-13,20H,1H3,(H,25,26)
InChIKeySCBYQMQWDQFZGN-UHFFFAOYSA-N
XLogP5.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.83
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-chloro-6-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 2515095
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-dimethoxybenzoate
CID 2513216
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2-fluorophenyl)acetate
CID 8661214
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-hydroxybenzoate
CID 2624663
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate
CID 4803163
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 7725604
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2342352
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate
CID 2515766
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
CID 42901130
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
CID 4104730
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] cyclobutanecarboxylate
CID 8019081
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
CID 7981048

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-chloro-6-fluorobenzoate (CID 4802517) is [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-chloro-6-fluorobenzoate is COc1cccc(NC(=O)C(OC(=O)c2c(F)cccc2Cl)c2ccccc2)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-chloro-6-fluorobenzoate?
The InChIKey is SCBYQMQWDQFZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFNO4/c1-28-16-10-5-9-15(13-16)25-21(26)20(14-7-3-2-4-8-14)29-22(27)19-17(23)11-6-12-18(19)24/h2-13,20H,1H3,(H,25,26).
What are the key properties of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-chloro-6-fluorobenzoate?
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-chloro-6-fluorobenzoate has a molecular weight of 413.83 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 4802517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).