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

C19H16Cl3NO3 — CID 6022443

IUPAC(E)-N-[1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
SMILESCC(=O)c1ccc(OC(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+
InChIKeyUSQNTCZUWMAHMQ-KPKJPENVSA-N
MW412.70 g/mol
LogP4.79
Rot. Bonds6

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

(E)-N-[1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide (PubChem CID 6022443) has the molecular formula C19H16Cl3NO3 and a molecular weight of 412.70 g/mol. Its IUPAC name is (E)-N-[1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
PubChem CID6022443
Molecular FormulaC19H16Cl3NO3
Molecular Weight412.70 g/mol
Exact Mass411.02
IUPAC Name(E)-N-[1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
SMILESCC(=O)c1ccc(OC(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+
InChIKeyUSQNTCZUWMAHMQ-KPKJPENVSA-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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Related Compounds

(E)-N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 1181943
N-[(1R)-2,2,2-trichloro-1-(4-formylphenoxy)ethyl]acetamide
CID 34317073
1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea
CID 2834303
(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
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;1-phenylethanone
CID 160723303
diethyl 2-(3-phenylprop-2-enoylamino)propanedioate
CID 141472099
(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 2252534
methyl 2-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]benzoate
CID 35580368
2-[4-(3-phenylprop-2-enoyl)phenoxy]propanedioic acid
CID 70588665
1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115
4-[(Z)-3-[[[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 132972832

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide (CID 6022443) is (E)-N-[1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide is CC(=O)c1ccc(OC(NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of (E)-N-[1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide?
The InChIKey is USQNTCZUWMAHMQ-KPKJPENVSA-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+.
What are the key properties of (E)-N-[1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide?
(E)-N-[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-[1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 6022443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).