(2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate

C17H17NO5 — CID 9389545

IUPAC(2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OCc2ccccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17NO5/c1-3-22-16-9-8-13(10-15(16)18(20)21)17(19)23-11-14-7-5-4-6-12(14)2/h4-10H,3,11H2,1-2H3
InChIKeyXFSPKOHPHWBPEF-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.66
Rot. Bonds6

About (2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate

(2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate (PubChem CID 9389545) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is (2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate.

Molecular Properties

Compound Name(2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate
PubChem CID9389545
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name(2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OCc2ccccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17NO5/c1-3-22-16-9-8-13(10-15(16)18(20)21)17(19)23-11-14-7-5-4-6-12(14)2/h4-10H,3,11H2,1-2H3
InChIKeyXFSPKOHPHWBPEF-UHFFFAOYSA-N
XLogP3.66
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4,5-dimethoxy-2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389518
(4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389583
(2-nitrophenyl)methyl 3,4-dimethoxybenzoate
CID 3965784
(2-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate
CID 46675118
(2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7381990
(2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate
CID 2628635
(4,5-dimethoxy-2-methylphenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7785891
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
[2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390776
[2-(4-chlorophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9389605
ethyl 4-methoxy-3-[(2-methylphenyl)methoxy]benzoate
CID 91681650
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390137

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate?
The IUPAC name of (2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate (CID 9389545) is (2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate.
What is the SMILES notation for (2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate?
The canonical SMILES for (2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate is CCOc1ccc(C(=O)OCc2ccccc2C)cc1[N+](=O)[O-].
What is the InChIKey of (2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate?
The InChIKey is XFSPKOHPHWBPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-3-22-16-9-8-13(10-15(16)18(20)21)17(19)23-11-14-7-5-4-6-12(14)2/h4-10H,3,11H2,1-2H3.
What are the key properties of (2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate?
(2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate has a molecular weight of 315.33 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate is sourced from PubChem (CID 9389545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).