[2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate

C22H23ClN2O7 — CID 55308886

IUPAC[2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESC=CCNC(=O)COC(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2OC)c(OC)c1
InChIInChI=1S/C22H23ClN2O7/c1-4-9-24-20(26)12-32-22(28)14-5-7-18(19(10-14)30-3)31-13-21(27)25-16-11-15(23)6-8-17(16)29-2/h4-8,10-11H,1,9,12-13H2,2-3H3,(H,24,26)(H,25,27)
InChIKeyZJPVHXCMWUEGGY-UHFFFAOYSA-N
MW462.89 g/mol
LogP2.83
Rot. Bonds11

About [2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate

[2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate (PubChem CID 55308886) has the molecular formula C22H23ClN2O7 and a molecular weight of 462.89 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
PubChem CID55308886
Molecular FormulaC22H23ClN2O7
Molecular Weight462.89 g/mol
Exact Mass462.12
IUPAC Name[2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESC=CCNC(=O)COC(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2OC)c(OC)c1
InChIInChI=1S/C22H23ClN2O7/c1-4-9-24-20(26)12-32-22(28)14-5-7-18(19(10-14)30-3)31-13-21(27)25-16-11-15(23)6-8-17(16)29-2/h4-8,10-11H,1,9,12-13H2,2-3H3,(H,24,26)(H,25,27)
InChIKeyZJPVHXCMWUEGGY-UHFFFAOYSA-N
XLogP2.83
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate with MolForge

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Related Compounds

[2-(ethylamino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 25442275
[2-(4-acetylanilino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 3279488
[2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 18074118
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 42969112
2-(4-acetyl-2-methoxyphenoxy)-N-prop-2-enylacetamide
CID 24708758
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538476
[2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 25439557
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592675
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 3488440
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 55308668
(5-methyl-1,2-oxazol-3-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 28572960
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40557216

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate?
The IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate (CID 55308886) is [2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate is C=CCNC(=O)COC(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2OC)c(OC)c1.
What is the InChIKey of [2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate?
The InChIKey is ZJPVHXCMWUEGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O7/c1-4-9-24-20(26)12-32-22(28)14-5-7-18(19(10-14)30-3)31-13-21(27)25-16-11-15(23)6-8-17(16)29-2/h4-8,10-11H,1,9,12-13H2,2-3H3,(H,24,26)(H,25,27).
What are the key properties of [2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate?
[2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate has a molecular weight of 462.89 g/mol, XLogP of 2.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate is sourced from PubChem (CID 55308886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).