[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate

C21H19NO4 — CID 46648968

IUPAC[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate
SMILESCc1ccc(C)c(NC(=O)C(OC(=O)c2ccoc2)c2ccccc2)c1
InChIInChI=1S/C21H19NO4/c1-14-8-9-15(2)18(12-14)22-20(23)19(16-6-4-3-5-7-16)26-21(24)17-10-11-25-13-17/h3-13,19H,1-2H3,(H,22,23)
InChIKeyDNQVMJOWYINNPM-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.43
Rot. Bonds5

About [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate

[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate (PubChem CID 46648968) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate
PubChem CID46648968
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate
SMILESCc1ccc(C)c(NC(=O)C(OC(=O)c2ccoc2)c2ccccc2)c1
InChIInChI=1S/C21H19NO4/c1-14-8-9-15(2)18(12-14)22-20(23)19(16-6-4-3-5-7-16)26-21(24)17-10-11-25-13-17/h3-13,19H,1-2H3,(H,22,23)
InChIKeyDNQVMJOWYINNPM-UHFFFAOYSA-N
XLogP4.43
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7478355
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791714
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537758
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486663
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate
CID 42967572
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-nitrobenzoate
CID 7759450
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 9064849
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513203
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 55321502
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2587755
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 7651207
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2497329

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate (CID 46648968) is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate is Cc1ccc(C)c(NC(=O)C(OC(=O)c2ccoc2)c2ccccc2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate?
The InChIKey is DNQVMJOWYINNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-14-8-9-15(2)18(12-14)22-20(23)19(16-6-4-3-5-7-16)26-21(24)17-10-11-25-13-17/h3-13,19H,1-2H3,(H,22,23).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate?
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate is sourced from PubChem (CID 46648968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).