[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

C20H19NO7 — CID 2555819

IUPAC[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCOc1ccc(NC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C20H19NO7/c1-24-14-5-6-15(17(10-14)25-2)21-19(22)11-26-20(23)8-4-13-3-7-16-18(9-13)28-12-27-16/h3-10H,11-12H2,1-2H3,(H,21,22)/b8-4+
InChIKeyAJRHCPWLNZSWEL-XBXARRHUSA-N
MW385.37 g/mol
LogP2.63
Rot. Bonds7

About [2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 2555819) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is [2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID2555819
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCOc1ccc(NC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C20H19NO7/c1-24-14-5-6-15(17(10-14)25-2)21-19(22)11-26-20(23)8-4-13-3-7-16-18(9-13)28-12-27-16/h3-10H,11-12H2,1-2H3,(H,21,22)/b8-4+
InChIKeyAJRHCPWLNZSWEL-XBXARRHUSA-N
XLogP2.63
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7723917
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2342841
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2119601
[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 35975008
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953264
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623874
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4857121
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4803815
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2613632
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2556695
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4301607
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623392

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 2555819) is [2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is COc1ccc(NC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is AJRHCPWLNZSWEL-XBXARRHUSA-N. The full InChI is InChI=1S/C20H19NO7/c1-24-14-5-6-15(17(10-14)25-2)21-19(22)11-26-20(23)8-4-13-3-7-16-18(9-13)28-12-27-16/h3-10H,11-12H2,1-2H3,(H,21,22)/b8-4+.
What are the key properties of [2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 385.37 g/mol, XLogP of 2.63, 7 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-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 2555819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).