[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate

C18H17NO4 — CID 2509097

IUPAC[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESCOc1cccc(NC(=O)COC(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C18H17NO4/c1-22-16-9-5-8-15(12-16)19-17(20)13-23-18(21)11-10-14-6-3-2-4-7-14/h2-12H,13H2,1H3,(H,19,20)/b11-10+
InChIKeyDBUUPOLNUXIQMU-ZHACJKMWSA-N
MW311.34 g/mol
LogP2.89
Rot. Bonds6

About [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate

[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate (PubChem CID 2509097) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
PubChem CID2509097
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESCOc1cccc(NC(=O)COC(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C18H17NO4/c1-22-16-9-5-8-15(12-16)19-17(20)13-23-18(21)11-10-14-6-3-2-4-7-14/h2-12H,13H2,1H3,(H,19,20)/b11-10+
InChIKeyDBUUPOLNUXIQMU-ZHACJKMWSA-N
XLogP2.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552651
[2-(3-methylanilino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823238
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543537
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 6212584
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543477
[2-(3-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2508134
[2-(3-methoxyanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991685
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2511947
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543449
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509209
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 1410053
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254443

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate (CID 2509097) is [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate is COc1cccc(NC(=O)COC(=O)/C=C/c2ccccc2)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is DBUUPOLNUXIQMU-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H17NO4/c1-22-16-9-5-8-15(12-16)19-17(20)13-23-18(21)11-10-14-6-3-2-4-7-14/h2-12H,13H2,1H3,(H,19,20)/b11-10+.
What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 311.34 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 2509097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).