dimethyl 4-[(E)-C-(4-fluorophenyl)-N-methoxycarbonimidoyl]benzene-1,3-dicarboxylate

C18H16FNO5 — CID 139404513

IUPACdimethyl 4-[(E)-C-(4-fluorophenyl)-N-methoxycarbonimidoyl]benzene-1,3-dicarboxylate
SMILESCO/N=C(\c1ccc(F)cc1)c1ccc(C(=O)OC)cc1C(=O)OC
InChIInChI=1S/C18H16FNO5/c1-23-17(21)12-6-9-14(15(10-12)18(22)24-2)16(20-25-3)11-4-7-13(19)8-5-11/h4-10H,1-3H3/b20-16+
InChIKeyNRYBQMUNHGJUBF-CAPFRKAQSA-N
MW345.33 g/mol
LogP2.80
Rot. Bonds5

About dimethyl 4-[(E)-C-(4-fluorophenyl)-N-methoxycarbonimidoyl]benzene-1,3-dicarboxylate

dimethyl 4-[(E)-C-(4-fluorophenyl)-N-methoxycarbonimidoyl]benzene-1,3-dicarboxylate (PubChem CID 139404513) has the molecular formula C18H16FNO5 and a molecular weight of 345.33 g/mol. Its IUPAC name is dimethyl 4-[(E)-C-(4-fluorophenyl)-N-methoxycarbonimidoyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[(E)-C-(4-fluorophenyl)-N-methoxycarbonimidoyl]benzene-1,3-dicarboxylate
PubChem CID139404513
Molecular FormulaC18H16FNO5
Molecular Weight345.33 g/mol
Exact Mass345.10
IUPAC Namedimethyl 4-[(E)-C-(4-fluorophenyl)-N-methoxycarbonimidoyl]benzene-1,3-dicarboxylate
SMILESCO/N=C(\c1ccc(F)cc1)c1ccc(C(=O)OC)cc1C(=O)OC
InChIInChI=1S/C18H16FNO5/c1-23-17(21)12-6-9-14(15(10-12)18(22)24-2)16(20-25-3)11-4-7-13(19)8-5-11/h4-10H,1-3H3/b20-16+
InChIKeyNRYBQMUNHGJUBF-CAPFRKAQSA-N
XLogP2.80
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 4-acetylbenzene-1,3-dicarboxylate
CID 69333095
methyl 3-fluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]benzoate
CID 135057467
CID 170307924
CID 170307924
dimethyl 4-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxylate
CID 18476032
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
dimethyl 3-(N-methoxy-C-phenylcarbonimidoyl)benzene-1,2-dicarboxylate
CID 162031270
ethane;4-methoxycarbonylphthalic acid
CID 143938031
methyl 2,5-dicarbonochloridoylbenzoate
CID 54490915
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
bis(4-fluorophenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 164747709
methyl 4-fluoro-2-[(E)-prop-1-enyl]benzoate
CID 154711170

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[(E)-C-(4-fluorophenyl)-N-methoxycarbonimidoyl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-[(E)-C-(4-fluorophenyl)-N-methoxycarbonimidoyl]benzene-1,3-dicarboxylate (CID 139404513) is dimethyl 4-[(E)-C-(4-fluorophenyl)-N-methoxycarbonimidoyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-[(E)-C-(4-fluorophenyl)-N-methoxycarbonimidoyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-[(E)-C-(4-fluorophenyl)-N-methoxycarbonimidoyl]benzene-1,3-dicarboxylate is CO/N=C(\c1ccc(F)cc1)c1ccc(C(=O)OC)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-[(E)-C-(4-fluorophenyl)-N-methoxycarbonimidoyl]benzene-1,3-dicarboxylate?
The InChIKey is NRYBQMUNHGJUBF-CAPFRKAQSA-N. The full InChI is InChI=1S/C18H16FNO5/c1-23-17(21)12-6-9-14(15(10-12)18(22)24-2)16(20-25-3)11-4-7-13(19)8-5-11/h4-10H,1-3H3/b20-16+.
What are the key properties of dimethyl 4-[(E)-C-(4-fluorophenyl)-N-methoxycarbonimidoyl]benzene-1,3-dicarboxylate?
dimethyl 4-[(E)-C-(4-fluorophenyl)-N-methoxycarbonimidoyl]benzene-1,3-dicarboxylate has a molecular weight of 345.33 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[(E)-C-(4-fluorophenyl)-N-methoxycarbonimidoyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 139404513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).