(3-nitrophenyl)methyl 4-(2-methoxyanilino)-4-oxobutanoate

C18H18N2O6 — CID 1310312

IUPAC(3-nitrophenyl)methyl 4-(2-methoxyanilino)-4-oxobutanoate
SMILESCOc1ccccc1NC(=O)CCC(=O)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O6/c1-25-16-8-3-2-7-15(16)19-17(21)9-10-18(22)26-12-13-5-4-6-14(11-13)20(23)24/h2-8,11H,9-10,12H2,1H3,(H,19,21)
InChIKeyVKAVXNSEUZXQFI-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.07
Rot. Bonds8

About (3-nitrophenyl)methyl 4-(2-methoxyanilino)-4-oxobutanoate

(3-nitrophenyl)methyl 4-(2-methoxyanilino)-4-oxobutanoate (PubChem CID 1310312) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 4-(2-methoxyanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 4-(2-methoxyanilino)-4-oxobutanoate
PubChem CID1310312
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name(3-nitrophenyl)methyl 4-(2-methoxyanilino)-4-oxobutanoate
SMILESCOc1ccccc1NC(=O)CCC(=O)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O6/c1-25-16-8-3-2-7-15(16)19-17(21)9-10-18(22)26-12-13-5-4-6-14(11-13)20(23)24/h2-8,11H,9-10,12H2,1H3,(H,19,21)
InChIKeyVKAVXNSEUZXQFI-UHFFFAOYSA-N
XLogP3.07
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 4-(2-methoxyanilino)-4-oxobutanoate?
The IUPAC name of (3-nitrophenyl)methyl 4-(2-methoxyanilino)-4-oxobutanoate (CID 1310312) is (3-nitrophenyl)methyl 4-(2-methoxyanilino)-4-oxobutanoate.
What is the SMILES notation for (3-nitrophenyl)methyl 4-(2-methoxyanilino)-4-oxobutanoate?
The canonical SMILES for (3-nitrophenyl)methyl 4-(2-methoxyanilino)-4-oxobutanoate is COc1ccccc1NC(=O)CCC(=O)OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)methyl 4-(2-methoxyanilino)-4-oxobutanoate?
The InChIKey is VKAVXNSEUZXQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-25-16-8-3-2-7-15(16)19-17(21)9-10-18(22)26-12-13-5-4-6-14(11-13)20(23)24/h2-8,11H,9-10,12H2,1H3,(H,19,21).
What are the key properties of (3-nitrophenyl)methyl 4-(2-methoxyanilino)-4-oxobutanoate?
(3-nitrophenyl)methyl 4-(2-methoxyanilino)-4-oxobutanoate has a molecular weight of 358.35 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 4-(2-methoxyanilino)-4-oxobutanoate is sourced from PubChem (CID 1310312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).