[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate

C24H26N2O5 — CID 7904324

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2C#N)cc1OCC
InChIInChI=1S/C24H26N2O5/c1-3-5-14-30-21-12-10-18(15-22(21)29-4-2)11-13-24(28)31-17-23(27)26-20-9-7-6-8-19(20)16-25/h6-13,15H,3-5,14,17H2,1-2H3,(H,26,27)/b13-11+
InChIKeyRVOGOEHEZJZMMY-ACCUITESSA-N
MW422.48 g/mol
LogP4.33
Rot. Bonds11

About [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate

[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate (PubChem CID 7904324) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
PubChem CID7904324
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2C#N)cc1OCC
InChIInChI=1S/C24H26N2O5/c1-3-5-14-30-21-12-10-18(15-22(21)29-4-2)11-13-24(28)31-17-23(27)26-20-9-7-6-8-19(20)16-25/h6-13,15H,3-5,14,17H2,1-2H3,(H,26,27)/b13-11+
InChIKeyRVOGOEHEZJZMMY-ACCUITESSA-N
XLogP4.33
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892691
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 55326967
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791018
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 7904289
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 7904349
[2-(2-chloroanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791013
(2-benzamido-2-oxoethyl) (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753360
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996846
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 16593539
[2-(2-cyanoanilino)-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4787169
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 6212353
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791005

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate (CID 7904324) is [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate is CCCCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2C#N)cc1OCC.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
The InChIKey is RVOGOEHEZJZMMY-ACCUITESSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-3-5-14-30-21-12-10-18(15-22(21)29-4-2)11-13-24(28)31-17-23(27)26-20-9-7-6-8-19(20)16-25/h6-13,15H,3-5,14,17H2,1-2H3,(H,26,27)/b13-11+.
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate has a molecular weight of 422.48 g/mol, XLogP of 4.33, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7904324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).