(2-anilino-2-oxoethyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate

C19H16N2O4 — CID 41219123

IUPAC(2-anilino-2-oxoethyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
SMILESN#CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C19H16N2O4/c20-12-13-24-17-9-6-15(7-10-17)8-11-19(23)25-14-18(22)21-16-4-2-1-3-5-16/h1-11H,13-14H2,(H,21,22)/b11-8+
InChIKeyJEQFZEJZIDTWDP-DHZHZOJOSA-N
MW336.35 g/mol
LogP2.78
Rot. Bonds7

About (2-anilino-2-oxoethyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate

(2-anilino-2-oxoethyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate (PubChem CID 41219123) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
PubChem CID41219123
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(2-anilino-2-oxoethyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
SMILESN#CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C19H16N2O4/c20-12-13-24-17-9-6-15(7-10-17)8-11-19(23)25-14-18(22)21-16-4-2-1-3-5-16/h1-11H,13-14H2,(H,21,22)/b11-8+
InChIKeyJEQFZEJZIDTWDP-DHZHZOJOSA-N
XLogP2.78
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate
CID 725024
(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2343081
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 41219004
(4-acetamidophenyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 78779187
bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate
CID 9010738
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4554872
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 18207237
[2-(4-ethylanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953242
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509097
[2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 41217995
[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953297
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 1194598

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The IUPAC name of (2-anilino-2-oxoethyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate (CID 41219123) is (2-anilino-2-oxoethyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The canonical SMILES for (2-anilino-2-oxoethyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate is N#CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2)cc1.
What is the InChIKey of (2-anilino-2-oxoethyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The InChIKey is JEQFZEJZIDTWDP-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H16N2O4/c20-12-13-24-17-9-6-15(7-10-17)8-11-19(23)25-14-18(22)21-16-4-2-1-3-5-16/h1-11H,13-14H2,(H,21,22)/b11-8+.
What are the key properties of (2-anilino-2-oxoethyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
(2-anilino-2-oxoethyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate has a molecular weight of 336.35 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 41219123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).