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

C25H31NO7 — CID 55326967

IUPAC[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(OC)cc2OC)cc1OCC
InChIInChI=1S/C25H31NO7/c1-5-7-14-32-21-12-8-18(15-23(21)31-6-2)9-13-25(28)33-17-24(27)26-20-11-10-19(29-3)16-22(20)30-4/h8-13,15-16H,5-7,14,17H2,1-4H3,(H,26,27)/b13-9+
InChIKeyUKTLTSYXWAYJIC-UKTHLTGXSA-N
MW457.52 g/mol
LogP4.48
Rot. Bonds13

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

[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate (PubChem CID 55326967) has the molecular formula C25H31NO7 and a molecular weight of 457.52 g/mol. Its IUPAC name is [2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
PubChem CID55326967
Molecular FormulaC25H31NO7
Molecular Weight457.52 g/mol
Exact Mass457.21
IUPAC Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(OC)cc2OC)cc1OCC
InChIInChI=1S/C25H31NO7/c1-5-7-14-32-21-12-8-18(15-23(21)31-6-2)9-13-25(28)33-17-24(27)26-20-11-10-19(29-3)16-22(20)30-4/h8-13,15-16H,5-7,14,17H2,1-4H3,(H,26,27)/b13-9+
InChIKeyUKTLTSYXWAYJIC-UKTHLTGXSA-N
XLogP4.48
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953264
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654147
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 7904324
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 7904289
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 30782197
[2-(2,4-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 18286839
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2613632
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791028
[2-(2-chloroanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791013
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2555819
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7653890
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2500974

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate (CID 55326967) is [2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate is CCCCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(OC)cc2OC)cc1OCC.
What is the InChIKey of [2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
The InChIKey is UKTLTSYXWAYJIC-UKTHLTGXSA-N. The full InChI is InChI=1S/C25H31NO7/c1-5-7-14-32-21-12-8-18(15-23(21)31-6-2)9-13-25(28)33-17-24(27)26-20-11-10-19(29-3)16-22(20)30-4/h8-13,15-16H,5-7,14,17H2,1-4H3,(H,26,27)/b13-9+.
What are the key properties of [2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate has a molecular weight of 457.52 g/mol, XLogP of 4.48, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 55326967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).