(4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate

C16H14N2O7 — CID 9389583

IUPAC(4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O7/c1-2-24-15-8-5-12(9-14(15)18(22)23)16(19)25-10-11-3-6-13(7-4-11)17(20)21/h3-9H,2,10H2,1H3
InChIKeyXDSJDQJHRPRQEG-UHFFFAOYSA-N
MW346.30 g/mol
LogP3.26
Rot. Bonds7

About (4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate

(4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate (PubChem CID 9389583) has the molecular formula C16H14N2O7 and a molecular weight of 346.30 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate
PubChem CID9389583
Molecular FormulaC16H14N2O7
Molecular Weight346.30 g/mol
Exact Mass346.08
IUPAC Name(4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O7/c1-2-24-15-8-5-12(9-14(15)18(22)23)16(19)25-10-11-3-6-13(7-4-11)17(20)21/h3-9H,2,10H2,1H3
InChIKeyXDSJDQJHRPRQEG-UHFFFAOYSA-N
XLogP3.26
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 53.26
H-Bond Donors ≤ 50
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 3,4,5-triethoxybenzoate
CID 3446205
(2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389545
(4,5-dimethoxy-2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389518
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
(4-cyanophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 2673309
[2-(4-chlorophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9389605
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 55361938
[2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390776
(4-methylphenyl)methyl 4-amino-3-nitrobenzoate
CID 7569723
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390239
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390256
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate?
The IUPAC name of (4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate (CID 9389583) is (4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate?
The canonical SMILES for (4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate is CCOc1ccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-].
What is the InChIKey of (4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate?
The InChIKey is XDSJDQJHRPRQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O7/c1-2-24-15-8-5-12(9-14(15)18(22)23)16(19)25-10-11-3-6-13(7-4-11)17(20)21/h3-9H,2,10H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate?
(4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate has a molecular weight of 346.30 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate is sourced from PubChem (CID 9389583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).