[2-(2,4-dimethylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate

C21H17NO6 — CID 7355801

IUPAC[2-(2,4-dimethylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(C)c1
InChIInChI=1S/C21H17NO6/c1-13-3-8-17(14(2)11-13)18(23)12-27-21(24)20-10-9-19(28-20)15-4-6-16(7-5-15)22(25)26/h3-11H,12H2,1-2H3
InChIKeyNGGQEBYEGSNNQT-UHFFFAOYSA-N
MW379.37 g/mol
LogP4.51
Rot. Bonds6

About [2-(2,4-dimethylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate

[2-(2,4-dimethylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 7355801) has the molecular formula C21H17NO6 and a molecular weight of 379.37 g/mol. Its IUPAC name is [2-(2,4-dimethylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID7355801
Molecular FormulaC21H17NO6
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Name[2-(2,4-dimethylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(C)c1
InChIInChI=1S/C21H17NO6/c1-13-3-8-17(14(2)11-13)18(23)12-27-21(24)20-10-9-19(28-20)15-4-6-16(7-5-15)22(25)26/h3-11H,12H2,1-2H3
InChIKeyNGGQEBYEGSNNQT-UHFFFAOYSA-N
XLogP4.51
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methoxyphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691509
[2-(4-tert-butylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 18289132
[2-(3,5-dimethylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691612
[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691528
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691520
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355777
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355755
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 22830997
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355720
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 18085097
[2-(4-methoxyanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691610
ethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate
CID 95911134

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate (CID 7355801) is [2-(2,4-dimethylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for [2-(2,4-dimethylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for [2-(2,4-dimethylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate is Cc1ccc(C(=O)COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is NGGQEBYEGSNNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO6/c1-13-3-8-17(14(2)11-13)18(23)12-27-21(24)20-10-9-19(28-20)15-4-6-16(7-5-15)22(25)26/h3-11H,12H2,1-2H3.
What are the key properties of [2-(2,4-dimethylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
[2-(2,4-dimethylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate has a molecular weight of 379.37 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 7355801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).