[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate

C20H20ClNO3 — CID 8955861

IUPAC[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2C)c1
InChIInChI=1S/C20H20ClNO3/c1-13-6-4-7-16(12-13)10-11-19(23)25-15(3)20(24)22-18-9-5-8-17(21)14(18)2/h4-12,15H,1-3H3,(H,22,24)/b11-10+/t15-/m0/s1
InChIKeySINSFZOLTPASRT-NKSUMMKUSA-N
MW357.84 g/mol
LogP4.54
Rot. Bonds5

About [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate

[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate (PubChem CID 8955861) has the molecular formula C20H20ClNO3 and a molecular weight of 357.84 g/mol. Its IUPAC name is [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
PubChem CID8955861
Molecular FormulaC20H20ClNO3
Molecular Weight357.84 g/mol
Exact Mass357.11
IUPAC Name[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2C)c1
InChIInChI=1S/C20H20ClNO3/c1-13-6-4-7-16(12-13)10-11-19(23)25-15(3)20(24)22-18-9-5-8-17(21)14(18)2/h4-12,15H,1-3H3,(H,22,24)/b11-10+/t15-/m0/s1
InChIKeySINSFZOLTPASRT-NKSUMMKUSA-N
XLogP4.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8955864
[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5155564
[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7709666
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7709664
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882958
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882775
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8955945
(E)-N-(3-chloro-2-methylphenyl)-3-(3-methylphenyl)prop-2-enamide
CID 9414069
1-(3-chloro-2-methylphenyl)-3-[(E)-2-(3-methylphenyl)ethenyl]urea
CID 108905323
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5101559
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852841
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880754

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate (CID 8955861) is [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate is Cc1cccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2C)c1.
What is the InChIKey of [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The InChIKey is SINSFZOLTPASRT-NKSUMMKUSA-N. The full InChI is InChI=1S/C20H20ClNO3/c1-13-6-4-7-16(12-13)10-11-19(23)25-15(3)20(24)22-18-9-5-8-17(21)14(18)2/h4-12,15H,1-3H3,(H,22,24)/b11-10+/t15-/m0/s1.
What are the key properties of [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate has a molecular weight of 357.84 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8955861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).