(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(2-chlorophenyl)methyl]-N-methylprop-2-enamide

C20H21Cl2NO3 — CID 30731457

IUPAC(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(2-chlorophenyl)methyl]-N-methylprop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)N(C)Cc2ccccc2Cl)cc(Cl)c1OC
InChIInChI=1S/C20H21Cl2NO3/c1-4-26-18-12-14(11-17(22)20(18)25-3)9-10-19(24)23(2)13-15-7-5-6-8-16(15)21/h5-12H,4,13H2,1-3H3/b10-9+
InChIKeyYHRDZMSVIMFPQI-MDZDMXLPSA-N
MW394.30 g/mol
LogP5.07
Rot. Bonds7

About (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(2-chlorophenyl)methyl]-N-methylprop-2-enamide

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(2-chlorophenyl)methyl]-N-methylprop-2-enamide (PubChem CID 30731457) has the molecular formula C20H21Cl2NO3 and a molecular weight of 394.30 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(2-chlorophenyl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(2-chlorophenyl)methyl]-N-methylprop-2-enamide
PubChem CID30731457
Molecular FormulaC20H21Cl2NO3
Molecular Weight394.30 g/mol
Exact Mass393.09
IUPAC Name(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(2-chlorophenyl)methyl]-N-methylprop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)N(C)Cc2ccccc2Cl)cc(Cl)c1OC
InChIInChI=1S/C20H21Cl2NO3/c1-4-26-18-12-14(11-17(22)20(18)25-3)9-10-19(24)23(2)13-15-7-5-6-8-16(15)21/h5-12H,4,13H2,1-3H3/b10-9+
InChIKeyYHRDZMSVIMFPQI-MDZDMXLPSA-N
XLogP5.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.30
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2-bromophenyl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 34866601
(E)-N-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 18090254
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
CID 43010546
3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 20984005
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26880303
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide
CID 46647636
(2-ethoxyphenyl)methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757722
[(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254552
[2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254078
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-ethylprop-2-enamide
CID 75266195
3-chloro-N-[(2-chlorophenyl)methyl]-4-ethoxy-5-methoxy-N-methylbenzamide
CID 112790252
N-benzyl-3-(4-ethoxy-3-methoxyphenyl)-N-methylprop-2-enamide
CID 719551

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(2-chlorophenyl)methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(2-chlorophenyl)methyl]-N-methylprop-2-enamide (CID 30731457) is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(2-chlorophenyl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(2-chlorophenyl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(2-chlorophenyl)methyl]-N-methylprop-2-enamide is CCOc1cc(/C=C/C(=O)N(C)Cc2ccccc2Cl)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(2-chlorophenyl)methyl]-N-methylprop-2-enamide?
The InChIKey is YHRDZMSVIMFPQI-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H21Cl2NO3/c1-4-26-18-12-14(11-17(22)20(18)25-3)9-10-19(24)23(2)13-15-7-5-6-8-16(15)21/h5-12H,4,13H2,1-3H3/b10-9+.
What are the key properties of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(2-chlorophenyl)methyl]-N-methylprop-2-enamide?
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(2-chlorophenyl)methyl]-N-methylprop-2-enamide has a molecular weight of 394.30 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(2-chlorophenyl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 30731457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).