(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate

C17H14ClNO3 — CID 2343081

IUPAC(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Cl)cc1)Nc1ccccc1
InChIInChI=1S/C17H14ClNO3/c18-14-9-6-13(7-10-14)8-11-17(21)22-12-16(20)19-15-4-2-1-3-5-15/h1-11H,12H2,(H,19,20)/b11-8+
InChIKeyRRDKICRJLYIOHP-DHZHZOJOSA-N
MW315.76 g/mol
LogP3.54
Rot. Bonds5

About (2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate

(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 2343081) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID2343081
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Cl)cc1)Nc1ccccc1
InChIInChI=1S/C17H14ClNO3/c18-14-9-6-13(7-10-14)8-11-17(21)22-12-16(20)19-15-4-2-1-3-5-15/h1-11H,12H2,(H,19,20)/b11-8+
InChIKeyRRDKICRJLYIOHP-DHZHZOJOSA-N
XLogP3.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.54
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

[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516436
(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate
CID 725024
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868050
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516068
bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate
CID 9010738
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874260
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516516
[2-oxo-2-(2-phenylethylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2437610
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2406006
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 71953447
(2-anilino-2-oxoethyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 41219123
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2348191

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of (2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate (CID 2343081) is (2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for (2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(Cl)cc1)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is RRDKICRJLYIOHP-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H14ClNO3/c18-14-9-6-13(7-10-14)8-11-17(21)22-12-16(20)19-15-4-2-1-3-5-15/h1-11H,12H2,(H,19,20)/b11-8+.
What are the key properties of (2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate?
(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 315.76 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 2343081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).