[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate

C18H16ClNO4 — CID 2511947

IUPAC[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESCOc1cccc(NC(=O)COC(=O)/C=C/c2ccccc2Cl)c1
InChIInChI=1S/C18H16ClNO4/c1-23-15-7-4-6-14(11-15)20-17(21)12-24-18(22)10-9-13-5-2-3-8-16(13)19/h2-11H,12H2,1H3,(H,20,21)/b10-9+
InChIKeyCYTPDVXQUNRIQV-MDZDMXLPSA-N
MW345.78 g/mol
LogP3.54
Rot. Bonds6

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

[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 2511947) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
PubChem CID2511947
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESCOc1cccc(NC(=O)COC(=O)/C=C/c2ccccc2Cl)c1
InChIInChI=1S/C18H16ClNO4/c1-23-15-7-4-6-14(11-15)20-17(21)12-24-18(22)10-9-13-5-2-3-8-16(13)19/h2-11H,12H2,1H3,(H,20,21)/b10-9+
InChIKeyCYTPDVXQUNRIQV-MDZDMXLPSA-N
XLogP3.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 53.54
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-phenylprop-2-enoate
CID 2509097
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 4130849
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022268
[2-(3-methoxyanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2508134
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543537
(E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide
CID 926900
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552651
[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 6219278
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022308
[2-(3-methylanilino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823238
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254443
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850073

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate (CID 2511947) is [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate is COc1cccc(NC(=O)COC(=O)/C=C/c2ccccc2Cl)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is CYTPDVXQUNRIQV-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H16ClNO4/c1-23-15-7-4-6-14(11-15)20-17(21)12-24-18(22)10-9-13-5-2-3-8-16(13)19/h2-11H,12H2,1H3,(H,20,21)/b10-9+.
What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 345.78 g/mol, XLogP of 3.54, 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-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 2511947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).