[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate

C23H20ClNO3 — CID 7709757

IUPAC[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate
SMILESCc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H20ClNO3/c1-15-8-13-20(24)14-21(15)25-22(26)16(2)28-23(27)19-11-9-18(10-12-19)17-6-4-3-5-7-17/h3-14,16H,1-2H3,(H,25,26)/t16-/m0/s1
InChIKeyXFUURQTUYPVYDS-INIZCTEOSA-N
MW393.87 g/mol
LogP5.50
Rot. Bonds5

About [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate

[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate (PubChem CID 7709757) has the molecular formula C23H20ClNO3 and a molecular weight of 393.87 g/mol. Its IUPAC name is [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate
PubChem CID7709757
Molecular FormulaC23H20ClNO3
Molecular Weight393.87 g/mol
Exact Mass393.11
IUPAC Name[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate
SMILESCc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H20ClNO3/c1-15-8-13-20(24)14-21(15)25-22(26)16(2)28-23(27)19-11-9-18(10-12-19)17-6-4-3-5-7-17/h3-14,16H,1-2H3,(H,25,26)/t16-/m0/s1
InChIKeyXFUURQTUYPVYDS-INIZCTEOSA-N
XLogP5.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7709575
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate
CID 2516751
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate
CID 17419639
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7709544
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-hexoxybenzoate
CID 5066963
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 3600010
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18091804
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976670
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 51478032
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148870
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8882004

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate?
The IUPAC name of [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate (CID 7709757) is [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate.
What is the SMILES notation for [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate?
The canonical SMILES for [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate is Cc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate?
The InChIKey is XFUURQTUYPVYDS-INIZCTEOSA-N. The full InChI is InChI=1S/C23H20ClNO3/c1-15-8-13-20(24)14-21(15)25-22(26)16(2)28-23(27)19-11-9-18(10-12-19)17-6-4-3-5-7-17/h3-14,16H,1-2H3,(H,25,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate?
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate has a molecular weight of 393.87 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate is sourced from PubChem (CID 7709757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).