methyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate

C20H20ClNO5 — CID 8764916

IUPACmethyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCOc1cc(/C=C/C(=O)Nc2ccc(C(=O)OC)cc2)cc(Cl)c1OC
InChIInChI=1S/C20H20ClNO5/c1-4-27-17-12-13(11-16(21)19(17)25-2)5-10-18(23)22-15-8-6-14(7-9-15)20(24)26-3/h5-12H,4H2,1-3H3,(H,22,23)/b10-5+
InChIKeyFJXQCYLWAGOHBZ-BJMVGYQFSA-N
MW389.84 g/mol
LogP4.19
Rot. Bonds7

About methyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate

methyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 8764916) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is methyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID8764916
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Namemethyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCOc1cc(/C=C/C(=O)Nc2ccc(C(=O)OC)cc2)cc(Cl)c1OC
InChIInChI=1S/C20H20ClNO5/c1-4-27-17-12-13(11-16(21)19(17)25-2)5-10-18(23)22-15-8-6-14(7-9-15)20(24)26-3/h5-12H,4H2,1-3H3,(H,22,23)/b10-5+
InChIKeyFJXQCYLWAGOHBZ-BJMVGYQFSA-N
XLogP4.19
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide
CID 9260464
(E)-N-(3-acetamidophenyl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 26103186
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 9341499
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 78783176
(E)-N-(3-acetamido-4-fluorophenyl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 24657758
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
CID 26690510
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26880303
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-ethylprop-2-enamide
CID 75266195
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 8714301
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9224667
N-[2-[3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoylamino]ethyl]-4-methoxybenzamide
CID 55878943
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3,4-difluorophenyl)prop-2-enamide
CID 9165711

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate (CID 8764916) is methyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate is CCOc1cc(/C=C/C(=O)Nc2ccc(C(=O)OC)cc2)cc(Cl)c1OC.
What is the InChIKey of methyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is FJXQCYLWAGOHBZ-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-4-27-17-12-13(11-16(21)19(17)25-2)5-10-18(23)22-15-8-6-14(7-9-15)20(24)26-3/h5-12H,4H2,1-3H3,(H,22,23)/b10-5+.
What are the key properties of methyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
methyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 389.84 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 8764916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).