(E)-N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide

C19H16Cl3NO3 — CID 1181943

IUPAC(E)-N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
SMILESCC(=O)c1ccc(O[C@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C19H16Cl3NO3/c1-13(24)15-8-10-16(11-9-15)26-18(19(20,21)22)23-17(25)12-7-14-5-3-2-4-6-14/h2-12,18H,1H3,(H,23,25)/b12-7+/t18-/m0/s1
InChIKeyUSQNTCZUWMAHMQ-NUCSPZLJSA-N
MW412.70 g/mol
LogP4.79
Rot. Bonds6

About (E)-N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide

(E)-N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide (PubChem CID 1181943) has the molecular formula C19H16Cl3NO3 and a molecular weight of 412.70 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
PubChem CID1181943
Molecular FormulaC19H16Cl3NO3
Molecular Weight412.70 g/mol
Exact Mass411.02
IUPAC Name(E)-N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
SMILESCC(=O)c1ccc(O[C@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C19H16Cl3NO3/c1-13(24)15-8-10-16(11-9-15)26-18(19(20,21)22)23-17(25)12-7-14-5-3-2-4-6-14/h2-12,18H,1H3,(H,23,25)/b12-7+/t18-/m0/s1
InChIKeyUSQNTCZUWMAHMQ-NUCSPZLJSA-N
XLogP4.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.70
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide (CID 1181943) is (E)-N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide is CC(=O)c1ccc(O[C@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of (E)-N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide?
The InChIKey is USQNTCZUWMAHMQ-NUCSPZLJSA-N. The full InChI is InChI=1S/C19H16Cl3NO3/c1-13(24)15-8-10-16(11-9-15)26-18(19(20,21)22)23-17(25)12-7-14-5-3-2-4-6-14/h2-12,18H,1H3,(H,23,25)/b12-7+/t18-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide?
(E)-N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide has a molecular weight of 412.70 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 1181943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).