[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate

C22H19NO6 — CID 126178671

IUPAC[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate
SMILESCOc1ccc(C)cc1NC(=O)COC(=O)c1ccc(-c2ccc(C=O)o2)cc1
InChIInChI=1S/C22H19NO6/c1-14-3-9-20(27-2)18(11-14)23-21(25)13-28-22(26)16-6-4-15(5-7-16)19-10-8-17(12-24)29-19/h3-12H,13H2,1-2H3,(H,23,25)
InChIKeyGZRRLJWYDVOIAI-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.87
Rot. Bonds7

About [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate (PubChem CID 126178671) has the molecular formula C22H19NO6 and a molecular weight of 393.40 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate
PubChem CID126178671
Molecular FormulaC22H19NO6
Molecular Weight393.40 g/mol
Exact Mass393.12
IUPAC Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate
SMILESCOc1ccc(C)cc1NC(=O)COC(=O)c1ccc(-c2ccc(C=O)o2)cc1
InChIInChI=1S/C22H19NO6/c1-14-3-9-20(27-2)18(11-14)23-21(25)13-28-22(26)16-6-4-15(5-7-16)19-10-8-17(12-24)29-19/h3-12H,13H2,1-2H3,(H,23,25)
InChIKeyGZRRLJWYDVOIAI-UHFFFAOYSA-N
XLogP3.87
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-methoxybenzoate
CID 2715006
N-(2-methoxy-5-methylphenyl)-3-[5-(4-methoxyphenyl)furan-2-yl]propanamide
CID 24524655
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-2-methylbenzoate
CID 46924944
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 55317217
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 2127028
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 42967097
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-carbamoylbenzoate
CID 30799809
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888043
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 55318274
N,N'-bis(2-methoxy-5-methylphenyl)pentanediamide
CID 5142107
ethyl 4-[5-[(Z)-[[2-(2,5-dimethylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126370415
methyl 2-[4-(5-formylfuran-2-yl)-2-methoxyphenoxy]acetate
CID 169333225

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate?
The IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate (CID 126178671) is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate.
What is the SMILES notation for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate?
The canonical SMILES for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate is COc1ccc(C)cc1NC(=O)COC(=O)c1ccc(-c2ccc(C=O)o2)cc1.
What is the InChIKey of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate?
The InChIKey is GZRRLJWYDVOIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO6/c1-14-3-9-20(27-2)18(11-14)23-21(25)13-28-22(26)16-6-4-15(5-7-16)19-10-8-17(12-24)29-19/h3-12H,13H2,1-2H3,(H,23,25).
What are the key properties of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate?
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate has a molecular weight of 393.40 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(5-formylfuran-2-yl)benzoate is sourced from PubChem (CID 126178671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).