[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate

C21H19ClN2O5 — CID 7791018

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)ccc1OC
InChIInChI=1S/C21H19ClN2O5/c1-3-28-19-10-14(4-8-18(19)27-2)5-9-21(26)29-13-20(25)24-17-11-16(22)7-6-15(17)12-23/h4-11H,3,13H2,1-2H3,(H,24,25)/b9-5+
InChIKeyKOWGSJPBHBFZRM-WEVVVXLNSA-N
MW414.85 g/mol
LogP3.81
Rot. Bonds8

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 7791018) has the molecular formula C21H19ClN2O5 and a molecular weight of 414.85 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
PubChem CID7791018
Molecular FormulaC21H19ClN2O5
Molecular Weight414.85 g/mol
Exact Mass414.10
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)ccc1OC
InChIInChI=1S/C21H19ClN2O5/c1-3-28-19-10-14(4-8-18(19)27-2)5-9-21(26)29-13-20(25)24-17-11-16(22)7-6-15(17)12-23/h4-11H,3,13H2,1-2H3,(H,24,25)/b9-5+
InChIKeyKOWGSJPBHBFZRM-WEVVVXLNSA-N
XLogP3.81
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 18286839
[2-(2-chloroanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791013
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949584
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663880
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791028
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791005
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 7904324
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892691
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654166
[2-(tert-butylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7790922
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7967768
[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 41121049

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate (CID 7791018) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate is CCOc1cc(/C=C/C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)ccc1OC.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is KOWGSJPBHBFZRM-WEVVVXLNSA-N. The full InChI is InChI=1S/C21H19ClN2O5/c1-3-28-19-10-14(4-8-18(19)27-2)5-9-21(26)29-13-20(25)24-17-11-16(22)7-6-15(17)12-23/h4-11H,3,13H2,1-2H3,(H,24,25)/b9-5+.
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 414.85 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7791018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).