(4-methoxy-3-nitrophenyl)methyl 2-(N-acetylanilino)acetate

C18H18N2O6 — CID 20670807

IUPAC(4-methoxy-3-nitrophenyl)methyl 2-(N-acetylanilino)acetate
SMILESCOc1ccc(COC(=O)CN(C(C)=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O6/c1-13(21)19(15-6-4-3-5-7-15)11-18(22)26-12-14-8-9-17(25-2)16(10-14)20(23)24/h3-10H,11-12H2,1-2H3
InChIKeyIKRYKWQXQUEUEV-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.70
Rot. Bonds7

About (4-methoxy-3-nitrophenyl)methyl 2-(N-acetylanilino)acetate

(4-methoxy-3-nitrophenyl)methyl 2-(N-acetylanilino)acetate (PubChem CID 20670807) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is (4-methoxy-3-nitrophenyl)methyl 2-(N-acetylanilino)acetate.

Molecular Properties

Compound Name(4-methoxy-3-nitrophenyl)methyl 2-(N-acetylanilino)acetate
PubChem CID20670807
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name(4-methoxy-3-nitrophenyl)methyl 2-(N-acetylanilino)acetate
SMILESCOc1ccc(COC(=O)CN(C(C)=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O6/c1-13(21)19(15-6-4-3-5-7-15)11-18(22)26-12-14-8-9-17(25-2)16(10-14)20(23)24/h3-10H,11-12H2,1-2H3
InChIKeyIKRYKWQXQUEUEV-UHFFFAOYSA-N
XLogP2.70
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.70
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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Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-nitrophenyl)methyl 2-(N-acetylanilino)acetate?
The IUPAC name of (4-methoxy-3-nitrophenyl)methyl 2-(N-acetylanilino)acetate (CID 20670807) is (4-methoxy-3-nitrophenyl)methyl 2-(N-acetylanilino)acetate.
What is the SMILES notation for (4-methoxy-3-nitrophenyl)methyl 2-(N-acetylanilino)acetate?
The canonical SMILES for (4-methoxy-3-nitrophenyl)methyl 2-(N-acetylanilino)acetate is COc1ccc(COC(=O)CN(C(C)=O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of (4-methoxy-3-nitrophenyl)methyl 2-(N-acetylanilino)acetate?
The InChIKey is IKRYKWQXQUEUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-13(21)19(15-6-4-3-5-7-15)11-18(22)26-12-14-8-9-17(25-2)16(10-14)20(23)24/h3-10H,11-12H2,1-2H3.
What are the key properties of (4-methoxy-3-nitrophenyl)methyl 2-(N-acetylanilino)acetate?
(4-methoxy-3-nitrophenyl)methyl 2-(N-acetylanilino)acetate has a molecular weight of 358.35 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-nitrophenyl)methyl 2-(N-acetylanilino)acetate is sourced from PubChem (CID 20670807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).