[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate

C22H17Cl2NO3 — CID 2406103

IUPAC[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate
SMILESCc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2Cl)c2ccccc2)cc1Cl
InChIInChI=1S/C22H17Cl2NO3/c1-14-11-12-16(13-19(14)24)25-21(26)20(15-7-3-2-4-8-15)28-22(27)17-9-5-6-10-18(17)23/h2-13,20H,1H3,(H,25,26)/t20-/m0/s1
InChIKeyFVHMFLPNHMJOMS-FQEVSTJZSA-N
MW414.29 g/mol
LogP5.84
Rot. Bonds5

About [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate

[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate (PubChem CID 2406103) has the molecular formula C22H17Cl2NO3 and a molecular weight of 414.29 g/mol. Its IUPAC name is [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate
PubChem CID2406103
Molecular FormulaC22H17Cl2NO3
Molecular Weight414.29 g/mol
Exact Mass413.06
IUPAC Name[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate
SMILESCc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2Cl)c2ccccc2)cc1Cl
InChIInChI=1S/C22H17Cl2NO3/c1-14-11-12-16(13-19(14)24)25-21(26)20(15-7-3-2-4-8-15)28-22(27)17-9-5-6-10-18(17)23/h2-13,20H,1H3,(H,25,26)/t20-/m0/s1
InChIKeyFVHMFLPNHMJOMS-FQEVSTJZSA-N
XLogP5.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.29
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
CID 26916536
[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate
CID 2083766
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2631518
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate
CID 2083767
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate
CID 3428865
(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3,4-dimethylanilino)-4-oxobutanoic acid
CID 126389362
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate
CID 2427062
[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 4225660
(2-methoxy-2-oxo-1-phenylethyl) 2-chlorobenzoate
CID 177426397
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2114965
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(methylsulfinylmethyl)benzoate
CID 55497579
1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate
CID 56506522

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate?
The IUPAC name of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate (CID 2406103) is [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate.
What is the SMILES notation for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate?
The canonical SMILES for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate is Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2Cl)c2ccccc2)cc1Cl.
What is the InChIKey of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate?
The InChIKey is FVHMFLPNHMJOMS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H17Cl2NO3/c1-14-11-12-16(13-19(14)24)25-21(26)20(15-7-3-2-4-8-15)28-22(27)17-9-5-6-10-18(17)23/h2-13,20H,1H3,(H,25,26)/t20-/m0/s1.
What are the key properties of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate?
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate has a molecular weight of 414.29 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate is sourced from PubChem (CID 2406103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).