[(1R)-2,2,2-trichloro-1-phenylethyl] N-[(E,2R)-4-(4-methylphenyl)but-3-en-2-yl]carbamate

C20H20Cl3NO2 — CID 135058188

IUPAC[(1R)-2,2,2-trichloro-1-phenylethyl] N-[(E,2R)-4-(4-methylphenyl)but-3-en-2-yl]carbamate
SMILESCc1ccc(/C=C/[C@@H](C)NC(=O)O[C@H](c2ccccc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C20H20Cl3NO2/c1-14-8-11-16(12-9-14)13-10-15(2)24-19(25)26-18(20(21,22)23)17-6-4-3-5-7-17/h3-13,15,18H,1-2H3,(H,24,25)/b13-10+/t15-,18-/m1/s1
InChIKeySCLKXSJOSVJQHV-RBXFWNBASA-N
MW412.74 g/mol
LogP6.23
Rot. Bonds5

About [(1R)-2,2,2-trichloro-1-phenylethyl] N-[(E,2R)-4-(4-methylphenyl)but-3-en-2-yl]carbamate

[(1R)-2,2,2-trichloro-1-phenylethyl] N-[(E,2R)-4-(4-methylphenyl)but-3-en-2-yl]carbamate (PubChem CID 135058188) has the molecular formula C20H20Cl3NO2 and a molecular weight of 412.74 g/mol. Its IUPAC name is [(1R)-2,2,2-trichloro-1-phenylethyl] N-[(E,2R)-4-(4-methylphenyl)but-3-en-2-yl]carbamate.

Molecular Properties

Compound Name[(1R)-2,2,2-trichloro-1-phenylethyl] N-[(E,2R)-4-(4-methylphenyl)but-3-en-2-yl]carbamate
PubChem CID135058188
Molecular FormulaC20H20Cl3NO2
Molecular Weight412.74 g/mol
Exact Mass411.06
IUPAC Name[(1R)-2,2,2-trichloro-1-phenylethyl] N-[(E,2R)-4-(4-methylphenyl)but-3-en-2-yl]carbamate
SMILESCc1ccc(/C=C/[C@@H](C)NC(=O)O[C@H](c2ccccc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C20H20Cl3NO2/c1-14-8-11-16(12-9-14)13-10-15(2)24-19(25)26-18(20(21,22)23)17-6-4-3-5-7-17/h3-13,15,18H,1-2H3,(H,24,25)/b13-10+/t15-,18-/m1/s1
InChIKeySCLKXSJOSVJQHV-RBXFWNBASA-N
XLogP6.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.74
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
CID 10955879
(E)-3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 898567
(2,2,2-trichloro-1-phenylethyl) 2-phenylpropanoate
CID 174577634
benzhydryl (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187389
(E)-3-(4-chlorophenyl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide
CID 43915668
[(E,2S)-1,1,1-trichloro-4-phenylbut-3-en-2-yl] acetate
CID 11808513
(E)-N-[(S)-(4-methylphenyl)-phenylmethyl]-3-phenylprop-2-enamide
CID 99947102
(E)-N-[(4-methylphenyl)-phenylmethyl]-3-phenylprop-2-enamide
CID 132760659
(E)-N-[(R)-(4-methylphenyl)-phenylmethyl]-3-phenylprop-2-enamide
CID 99947103
1-methyl-4-[(E,2R)-4-phenylbut-3-en-2-yl]benzene
CID 102584248
(Z)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 124646685
tert-butyl N-[(E,1R,2S)-1-hydroxy-1,4-diphenylbut-3-en-2-yl]carbamate
CID 122224320

Frequently Asked Questions

What is the IUPAC name of [(1R)-2,2,2-trichloro-1-phenylethyl] N-[(E,2R)-4-(4-methylphenyl)but-3-en-2-yl]carbamate?
The IUPAC name of [(1R)-2,2,2-trichloro-1-phenylethyl] N-[(E,2R)-4-(4-methylphenyl)but-3-en-2-yl]carbamate (CID 135058188) is [(1R)-2,2,2-trichloro-1-phenylethyl] N-[(E,2R)-4-(4-methylphenyl)but-3-en-2-yl]carbamate.
What is the SMILES notation for [(1R)-2,2,2-trichloro-1-phenylethyl] N-[(E,2R)-4-(4-methylphenyl)but-3-en-2-yl]carbamate?
The canonical SMILES for [(1R)-2,2,2-trichloro-1-phenylethyl] N-[(E,2R)-4-(4-methylphenyl)but-3-en-2-yl]carbamate is Cc1ccc(/C=C/[C@@H](C)NC(=O)O[C@H](c2ccccc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of [(1R)-2,2,2-trichloro-1-phenylethyl] N-[(E,2R)-4-(4-methylphenyl)but-3-en-2-yl]carbamate?
The InChIKey is SCLKXSJOSVJQHV-RBXFWNBASA-N. The full InChI is InChI=1S/C20H20Cl3NO2/c1-14-8-11-16(12-9-14)13-10-15(2)24-19(25)26-18(20(21,22)23)17-6-4-3-5-7-17/h3-13,15,18H,1-2H3,(H,24,25)/b13-10+/t15-,18-/m1/s1.
What are the key properties of [(1R)-2,2,2-trichloro-1-phenylethyl] N-[(E,2R)-4-(4-methylphenyl)but-3-en-2-yl]carbamate?
[(1R)-2,2,2-trichloro-1-phenylethyl] N-[(E,2R)-4-(4-methylphenyl)but-3-en-2-yl]carbamate has a molecular weight of 412.74 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,2,2-trichloro-1-phenylethyl] N-[(E,2R)-4-(4-methylphenyl)but-3-en-2-yl]carbamate is sourced from PubChem (CID 135058188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).