[4-(4-nitrophenoxy)phenyl]methyl 2-(furan-2-carbonylamino)benzoate

C25H18N2O7 — CID 163338585

IUPAC[4-(4-nitrophenoxy)phenyl]methyl 2-(furan-2-carbonylamino)benzoate
SMILESO=C(Nc1ccccc1C(=O)OCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccco1
InChIInChI=1S/C25H18N2O7/c28-24(23-6-3-15-32-23)26-22-5-2-1-4-21(22)25(29)33-16-17-7-11-19(12-8-17)34-20-13-9-18(10-14-20)27(30)31/h1-15H,16H2,(H,26,28)
InChIKeyOKSXSRYBXIYCEU-UHFFFAOYSA-N
MW458.43 g/mol
LogP5.59
Rot. Bonds8

About [4-(4-nitrophenoxy)phenyl]methyl 2-(furan-2-carbonylamino)benzoate

[4-(4-nitrophenoxy)phenyl]methyl 2-(furan-2-carbonylamino)benzoate (PubChem CID 163338585) has the molecular formula C25H18N2O7 and a molecular weight of 458.43 g/mol. Its IUPAC name is [4-(4-nitrophenoxy)phenyl]methyl 2-(furan-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[4-(4-nitrophenoxy)phenyl]methyl 2-(furan-2-carbonylamino)benzoate
PubChem CID163338585
Molecular FormulaC25H18N2O7
Molecular Weight458.43 g/mol
Exact Mass458.11
IUPAC Name[4-(4-nitrophenoxy)phenyl]methyl 2-(furan-2-carbonylamino)benzoate
SMILESO=C(Nc1ccccc1C(=O)OCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccco1
InChIInChI=1S/C25H18N2O7/c28-24(23-6-3-15-32-23)26-22-5-2-1-4-21(22)25(29)33-16-17-7-11-19(12-8-17)34-20-13-9-18(10-14-20)27(30)31/h1-15H,16H2,(H,26,28)
InChIKeyOKSXSRYBXIYCEU-UHFFFAOYSA-N
XLogP5.59
TPSA120.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.43
LogP ≤ 55.59
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

(4-nitrophenyl)methyl furan-2-carboxylate
CID 930641
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
[3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate
CID 126187083
[4-(4-nitrophenoxy)phenyl]methyl 2-(4-nitrophenyl)sulfanylbenzoate
CID 126182739
(4-nitrophenyl)methyl 2-(phenylcarbamoyl)benzoate
CID 122605255
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 7440307
(4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 18291785
methyl 2-[[2-[2-(furan-2-carbonylamino)benzoyl]oxyacetyl]amino]benzoate
CID 2601270
(2-anilino-2-oxoethyl) 2-(furan-2-carbonylamino)benzoate
CID 2392128
[3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate
CID 3953343
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate
CID 23934195
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenoxy)phenyl]methyl 2-(furan-2-carbonylamino)benzoate?
The IUPAC name of [4-(4-nitrophenoxy)phenyl]methyl 2-(furan-2-carbonylamino)benzoate (CID 163338585) is [4-(4-nitrophenoxy)phenyl]methyl 2-(furan-2-carbonylamino)benzoate.
What is the SMILES notation for [4-(4-nitrophenoxy)phenyl]methyl 2-(furan-2-carbonylamino)benzoate?
The canonical SMILES for [4-(4-nitrophenoxy)phenyl]methyl 2-(furan-2-carbonylamino)benzoate is O=C(Nc1ccccc1C(=O)OCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccco1.
What is the InChIKey of [4-(4-nitrophenoxy)phenyl]methyl 2-(furan-2-carbonylamino)benzoate?
The InChIKey is OKSXSRYBXIYCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O7/c28-24(23-6-3-15-32-23)26-22-5-2-1-4-21(22)25(29)33-16-17-7-11-19(12-8-17)34-20-13-9-18(10-14-20)27(30)31/h1-15H,16H2,(H,26,28).
What are the key properties of [4-(4-nitrophenoxy)phenyl]methyl 2-(furan-2-carbonylamino)benzoate?
[4-(4-nitrophenoxy)phenyl]methyl 2-(furan-2-carbonylamino)benzoate has a molecular weight of 458.43 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenoxy)phenyl]methyl 2-(furan-2-carbonylamino)benzoate is sourced from PubChem (CID 163338585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).