[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate

C21H16N2O7 — CID 7440307

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H16N2O7/c1-13-8-9-14(11-17(13)23(27)28)18(24)12-30-21(26)15-5-2-3-6-16(15)22-20(25)19-7-4-10-29-19/h2-11H,12H2,1H3,(H,22,25)
InChIKeyAEJOBIKCLLEMJG-UHFFFAOYSA-N
MW408.37 g/mol
LogP3.79
Rot. Bonds7

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate (PubChem CID 7440307) has the molecular formula C21H16N2O7 and a molecular weight of 408.37 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
PubChem CID7440307
Molecular FormulaC21H16N2O7
Molecular Weight408.37 g/mol
Exact Mass408.10
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H16N2O7/c1-13-8-9-14(11-17(13)23(27)28)18(24)12-30-21(26)15-5-2-3-6-16(15)22-20(25)19-7-4-10-29-19/h2-11H,12H2,1H3,(H,22,25)
InChIKeyAEJOBIKCLLEMJG-UHFFFAOYSA-N
XLogP3.79
TPSA128.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[2-[(4-methyl-3-nitrophenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 39887582
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 7752579
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663226
(2-nitrophenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 9318976
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7399166
[2-(4-methylphenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 23937853
methyl 2-[[2-[2-(furan-2-carbonylamino)benzoyl]oxyacetyl]amino]benzoate
CID 2601270
[2-(4-ethylphenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 7448546
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658451
[2-(4-bromophenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4801787
[2-(4-chlorophenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4802237
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 18776833

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate (CID 7440307) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate is Cc1ccc(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate?
The InChIKey is AEJOBIKCLLEMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O7/c1-13-8-9-14(11-17(13)23(27)28)18(24)12-30-21(26)15-5-2-3-6-16(15)22-20(25)19-7-4-10-29-19/h2-11H,12H2,1H3,(H,22,25).
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate has a molecular weight of 408.37 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate is sourced from PubChem (CID 7440307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).