methyl 2-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]benzoate

C19H17Cl3N2O3 — CID 35580368

IUPACmethyl 2-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N[C@@H](NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H17Cl3N2O3/c1-27-17(26)14-9-5-6-10-15(14)23-18(19(20,21)22)24-16(25)12-11-13-7-3-2-4-8-13/h2-12,18,23H,1H3,(H,24,25)/b12-11+/t18-/m0/s1
InChIKeyMSIGKZUHSDIRJG-DXRVJIQQSA-N
MW427.72 g/mol
LogP4.41
Rot. Bonds6

About methyl 2-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]benzoate

methyl 2-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]benzoate (PubChem CID 35580368) has the molecular formula C19H17Cl3N2O3 and a molecular weight of 427.72 g/mol. Its IUPAC name is methyl 2-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]benzoate
PubChem CID35580368
Molecular FormulaC19H17Cl3N2O3
Molecular Weight427.72 g/mol
Exact Mass426.03
IUPAC Namemethyl 2-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N[C@@H](NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H17Cl3N2O3/c1-27-17(26)14-9-5-6-10-15(14)23-18(19(20,21)22)24-16(25)12-11-13-7-3-2-4-8-13/h2-12,18,23H,1H3,(H,24,25)/b12-11+/t18-/m0/s1
InChIKeyMSIGKZUHSDIRJG-DXRVJIQQSA-N
XLogP4.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.72
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]benzoate with MolForge

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Related Compounds

dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781
methyl 2-[[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]amino]benzoate
CID 1100414
(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 2252534
(Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 92846953
methyl 2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 10333131
(Z)-3-phenyl-N-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)prop-2-enamide
CID 21177407
3-phenyl-N-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)prop-2-enamide
CID 5049982
(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide
CID 7024671
(Z)-3-phenyl-N-[2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide
CID 21177421
4-[[2,2,2-trichloro-1-(3-phenylprop-2-enoylamino)ethyl]carbamothioylamino]benzoic acid
CID 2829977
(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]prop-2-enamide
CID 1132289
3-phenyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]prop-2-enamide
CID 3096947

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]benzoate?
The IUPAC name of methyl 2-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]benzoate (CID 35580368) is methyl 2-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]benzoate is COC(=O)c1ccccc1N[C@@H](NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of methyl 2-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]benzoate?
The InChIKey is MSIGKZUHSDIRJG-DXRVJIQQSA-N. The full InChI is InChI=1S/C19H17Cl3N2O3/c1-27-17(26)14-9-5-6-10-15(14)23-18(19(20,21)22)24-16(25)12-11-13-7-3-2-4-8-13/h2-12,18,23H,1H3,(H,24,25)/b12-11+/t18-/m0/s1.
What are the key properties of methyl 2-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]benzoate?
methyl 2-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]benzoate has a molecular weight of 427.72 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]benzoate is sourced from PubChem (CID 35580368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).