(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide

C20H21ClFNO3 — CID 9391700

IUPAC(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NCCc2ccc(F)cc2)cc(Cl)c1OC
InChIInChI=1S/C20H21ClFNO3/c1-3-26-18-13-15(12-17(21)20(18)25-2)6-9-19(24)23-11-10-14-4-7-16(22)8-5-14/h4-9,12-13H,3,10-11H2,1-2H3,(H,23,24)/b9-6+
InChIKeyJIWCCIKJJAZKEW-RMKNXTFCSA-N
MW377.84 g/mol
LogP4.26
Rot. Bonds8

About (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide (PubChem CID 9391700) has the molecular formula C20H21ClFNO3 and a molecular weight of 377.84 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
PubChem CID9391700
Molecular FormulaC20H21ClFNO3
Molecular Weight377.84 g/mol
Exact Mass377.12
IUPAC Name(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NCCc2ccc(F)cc2)cc(Cl)c1OC
InChIInChI=1S/C20H21ClFNO3/c1-3-26-18-13-15(12-17(21)20(18)25-2)6-9-19(24)23-11-10-14-4-7-16(22)8-5-14/h4-9,12-13H,3,10-11H2,1-2H3,(H,23,24)/b9-6+
InChIKeyJIWCCIKJJAZKEW-RMKNXTFCSA-N
XLogP4.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-ethylprop-2-enamide
CID 75266195
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 4820287
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 26695431
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
CID 34557638
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 55422546
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide
CID 60532410
N-[2-[3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoylamino]ethyl]-4-methoxybenzamide
CID 55878943
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9224667
(E)-3-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9392326
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(3-ethoxyphenyl)methyl]prop-2-enamide
CID 98812251
4-[[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 55611857
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide
CID 56537280

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide (CID 9391700) is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide is CCOc1cc(/C=C/C(=O)NCCc2ccc(F)cc2)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide?
The InChIKey is JIWCCIKJJAZKEW-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H21ClFNO3/c1-3-26-18-13-15(12-17(21)20(18)25-2)6-9-19(24)23-11-10-14-4-7-16(22)8-5-14/h4-9,12-13H,3,10-11H2,1-2H3,(H,23,24)/b9-6+.
What are the key properties of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide?
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide has a molecular weight of 377.84 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 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-(4-fluorophenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 9391700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).