ethyl 4-[(2-methoxycarbonylphenyl)methyl]-3-nitrobenzoate

C18H17NO6 — CID 58872405

IUPACethyl 4-[(2-methoxycarbonylphenyl)methyl]-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(Cc2ccccc2C(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17NO6/c1-3-25-17(20)14-9-8-13(16(11-14)19(22)23)10-12-6-4-5-7-15(12)18(21)24-2/h4-9,11H,3,10H2,1-2H3
InChIKeyGVKVCQXPKMYIKX-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.15
Rot. Bonds6

About ethyl 4-[(2-methoxycarbonylphenyl)methyl]-3-nitrobenzoate

ethyl 4-[(2-methoxycarbonylphenyl)methyl]-3-nitrobenzoate (PubChem CID 58872405) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is ethyl 4-[(2-methoxycarbonylphenyl)methyl]-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-[(2-methoxycarbonylphenyl)methyl]-3-nitrobenzoate
PubChem CID58872405
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Nameethyl 4-[(2-methoxycarbonylphenyl)methyl]-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(Cc2ccccc2C(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17NO6/c1-3-25-17(20)14-9-8-13(16(11-14)19(22)23)10-12-6-4-5-7-15(12)18(21)24-2/h4-9,11H,3,10H2,1-2H3
InChIKeyGVKVCQXPKMYIKX-UHFFFAOYSA-N
XLogP3.15
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.15
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

ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate
CID 134645333
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
ethyl 4-(cyanomethyl)-3-nitrobenzoate
CID 75412606
ethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate
CID 134642538
methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate
CID 59164476
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
methyl 5-(4-ethoxycarbonylphenyl)-2-(2-nitrophenoxy)benzoate
CID 59783791
(2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389545

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-methoxycarbonylphenyl)methyl]-3-nitrobenzoate?
The IUPAC name of ethyl 4-[(2-methoxycarbonylphenyl)methyl]-3-nitrobenzoate (CID 58872405) is ethyl 4-[(2-methoxycarbonylphenyl)methyl]-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-[(2-methoxycarbonylphenyl)methyl]-3-nitrobenzoate?
The canonical SMILES for ethyl 4-[(2-methoxycarbonylphenyl)methyl]-3-nitrobenzoate is CCOC(=O)c1ccc(Cc2ccccc2C(=O)OC)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-[(2-methoxycarbonylphenyl)methyl]-3-nitrobenzoate?
The InChIKey is GVKVCQXPKMYIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6/c1-3-25-17(20)14-9-8-13(16(11-14)19(22)23)10-12-6-4-5-7-15(12)18(21)24-2/h4-9,11H,3,10H2,1-2H3.
What are the key properties of ethyl 4-[(2-methoxycarbonylphenyl)methyl]-3-nitrobenzoate?
ethyl 4-[(2-methoxycarbonylphenyl)methyl]-3-nitrobenzoate has a molecular weight of 343.34 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methoxycarbonylphenyl)methyl]-3-nitrobenzoate is sourced from PubChem (CID 58872405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).