(2-cyanophenyl)methyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate

C25H22N2O6 — CID 27917519

IUPAC(2-cyanophenyl)methyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
SMILESCOc1ccccc1NC(=O)COc1ccc(C(=O)OCc2ccccc2C#N)cc1OC
InChIInChI=1S/C25H22N2O6/c1-30-21-10-6-5-9-20(21)27-24(28)16-32-22-12-11-17(13-23(22)31-2)25(29)33-15-19-8-4-3-7-18(19)14-26/h3-13H,15-16H2,1-2H3,(H,27,28)
InChIKeySBJNOTFVJBLXCT-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.95
Rot. Bonds9

About (2-cyanophenyl)methyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate

(2-cyanophenyl)methyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate (PubChem CID 27917519) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
PubChem CID27917519
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name(2-cyanophenyl)methyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
SMILESCOc1ccccc1NC(=O)COc1ccc(C(=O)OCc2ccccc2C#N)cc1OC
InChIInChI=1S/C25H22N2O6/c1-30-21-10-6-5-9-20(21)27-24(28)16-32-22-12-11-17(13-23(22)31-2)25(29)33-15-19-8-4-3-7-18(19)14-26/h3-13H,15-16H2,1-2H3,(H,27,28)
InChIKeySBJNOTFVJBLXCT-UHFFFAOYSA-N
XLogP3.95
TPSA106.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2,3-difluorophenyl)methyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 55441962
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
butyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 18289886
N-(2-cyanophenyl)-2-(2-methoxyphenoxy)acetamide
CID 922260
[2-(diethylamino)-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 25441337
[2-oxo-2-(propylamino)ethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 3375002
2-(4-methoxyphenoxy)ethyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 25441229
2-(4-chlorophenoxy)ethyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 42965688
[2-(2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626277
methyl 3-methoxy-4-[2-oxo-2-(2-propoxyanilino)ethoxy]benzoate
CID 24571020
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 25441341

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate?
The IUPAC name of (2-cyanophenyl)methyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate (CID 27917519) is (2-cyanophenyl)methyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for (2-cyanophenyl)methyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for (2-cyanophenyl)methyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate is COc1ccccc1NC(=O)COc1ccc(C(=O)OCc2ccccc2C#N)cc1OC.
What is the InChIKey of (2-cyanophenyl)methyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate?
The InChIKey is SBJNOTFVJBLXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-30-21-10-6-5-9-20(21)27-24(28)16-32-22-12-11-17(13-23(22)31-2)25(29)33-15-19-8-4-3-7-18(19)14-26/h3-13H,15-16H2,1-2H3,(H,27,28).
What are the key properties of (2-cyanophenyl)methyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate?
(2-cyanophenyl)methyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate has a molecular weight of 446.46 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 27917519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).