[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate

C25H28N2O7 — CID 25441341

IUPAC[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
SMILESC=CCN(CC=C)C(=O)COC(=O)c1ccc(OCC(=O)Nc2ccccc2OC)c(OC)c1
InChIInChI=1S/C25H28N2O7/c1-5-13-27(14-6-2)24(29)17-34-25(30)18-11-12-21(22(15-18)32-4)33-16-23(28)26-19-9-7-8-10-20(19)31-3/h5-12,15H,1-2,13-14,16-17H2,3-4H3,(H,26,28)
InChIKeyPZUGXBHVJDUJPJ-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.08
Rot. Bonds13

About [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate

[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate (PubChem CID 25441341) has the molecular formula C25H28N2O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
PubChem CID25441341
Molecular FormulaC25H28N2O7
Molecular Weight468.51 g/mol
Exact Mass468.19
IUPAC Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
SMILESC=CCN(CC=C)C(=O)COC(=O)c1ccc(OCC(=O)Nc2ccccc2OC)c(OC)c1
InChIInChI=1S/C25H28N2O7/c1-5-13-27(14-6-2)24(29)17-34-25(30)18-11-12-21(22(15-18)32-4)33-16-23(28)26-19-9-7-8-10-20(19)31-3/h5-12,15H,1-2,13-14,16-17H2,3-4H3,(H,26,28)
InChIKeyPZUGXBHVJDUJPJ-UHFFFAOYSA-N
XLogP3.08
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(diethylamino)-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 25441337
2-hydroxyethyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 32697010
2-methylpropyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 24518174
[2-oxo-2-(propylamino)ethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 3375002
butyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 18289886
2-(4-methoxyphenoxy)ethyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 25441229
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 55308668
2-(4-chlorophenoxy)ethyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 42965688
(2-cyanophenyl)methyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 27917519
methyl 3-methoxy-4-[2-oxo-2-(2-propoxyanilino)ethoxy]benzoate
CID 24571020
(2,3-difluorophenyl)methyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 55441962
[2-(2-nitroanilino)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 33254558

Frequently Asked Questions

What is the IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate?
The IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate (CID 25441341) is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate is C=CCN(CC=C)C(=O)COC(=O)c1ccc(OCC(=O)Nc2ccccc2OC)c(OC)c1.
What is the InChIKey of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate?
The InChIKey is PZUGXBHVJDUJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O7/c1-5-13-27(14-6-2)24(29)17-34-25(30)18-11-12-21(22(15-18)32-4)33-16-23(28)26-19-9-7-8-10-20(19)31-3/h5-12,15H,1-2,13-14,16-17H2,3-4H3,(H,26,28).
What are the key properties of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate?
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate has a molecular weight of 468.51 g/mol, XLogP of 3.08, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 25441341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).