[2-(4-tert-butylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate

C23H21NO6 — CID 18289132

IUPAC[2-(4-tert-butylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCC(C)(C)c1ccc(C(=O)COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C23H21NO6/c1-23(2,3)17-8-4-15(5-9-17)19(25)14-29-22(26)21-13-12-20(30-21)16-6-10-18(11-7-16)24(27)28/h4-13H,14H2,1-3H3
InChIKeyAZHUDYXJPDKXBS-UHFFFAOYSA-N
MW407.42 g/mol
LogP5.19
Rot. Bonds6

About [2-(4-tert-butylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate

[2-(4-tert-butylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 18289132) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID18289132
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name[2-(4-tert-butylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCC(C)(C)c1ccc(C(=O)COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C23H21NO6/c1-23(2,3)17-8-4-15(5-9-17)19(25)14-29-22(26)21-13-12-20(30-21)16-6-10-18(11-7-16)24(27)28/h4-13H,14H2,1-3H3
InChIKeyAZHUDYXJPDKXBS-UHFFFAOYSA-N
XLogP5.19
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.42
LogP ≤ 55.19
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-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 22830997
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691520
[2-(2,4-dimethylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355801
[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691528
[2-(2-methoxyphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691509
[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-(3,5-dimethylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691612
[2-(4-methoxyanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691610
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
(4-acetylphenyl) 5-(4-nitrophenyl)furan-2-carboxylate
CID 8001265
propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate
CID 43018407

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate (CID 18289132) is [2-(4-tert-butylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for [2-(4-tert-butylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate is CC(C)(C)c1ccc(C(=O)COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of [2-(4-tert-butylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is AZHUDYXJPDKXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6/c1-23(2,3)17-8-4-15(5-9-17)19(25)14-29-22(26)21-13-12-20(30-21)16-6-10-18(11-7-16)24(27)28/h4-13H,14H2,1-3H3.
What are the key properties of [2-(4-tert-butylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
[2-(4-tert-butylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate has a molecular weight of 407.42 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 18289132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).