[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate

C23H18ClN3O7 — CID 2496774

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1OC
InChIInChI=1S/C23H18ClN3O7/c1-31-19-9-15(17(10-20(19)32-2)27-22(29)18-4-3-7-33-18)23(30)34-12-21(28)26-16-8-14(24)6-5-13(16)11-25/h3-10H,12H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyFYCULJSPYXSJCU-UHFFFAOYSA-N
MW483.86 g/mol
LogP3.87
Rot. Bonds8

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate (PubChem CID 2496774) has the molecular formula C23H18ClN3O7 and a molecular weight of 483.86 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
PubChem CID2496774
Molecular FormulaC23H18ClN3O7
Molecular Weight483.86 g/mol
Exact Mass483.08
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1OC
InChIInChI=1S/C23H18ClN3O7/c1-31-19-9-15(17(10-20(19)32-2)27-22(29)18-4-3-7-33-18)23(30)34-12-21(28)26-16-8-14(24)6-5-13(16)11-25/h3-10H,12H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyFYCULJSPYXSJCU-UHFFFAOYSA-N
XLogP3.87
TPSA139.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.86
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 3998206
[2-(carbamoylamino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 16534373
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 2357066
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586763
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 16534409
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 2627097
2-hydroxyethyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 24530674
[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2614904
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 2600751
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 30758901
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
CID 41279847
[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7582114

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate (CID 2496774) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate is COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1OC.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
The InChIKey is FYCULJSPYXSJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O7/c1-31-19-9-15(17(10-20(19)32-2)27-22(29)18-4-3-7-33-18)23(30)34-12-21(28)26-16-8-14(24)6-5-13(16)11-25/h3-10H,12H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate has a molecular weight of 483.86 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate is sourced from PubChem (CID 2496774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).