methyl N-[(E)-[3,5-dichloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamate

C16H13Cl2FN2O3 — CID 6880329

IUPACmethyl N-[(E)-[3,5-dichloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C16H13Cl2FN2O3/c1-23-16(22)21-20-8-11-6-12(17)7-14(18)15(11)24-9-10-2-4-13(19)5-3-10/h2-8H,9H2,1H3,(H,21,22)/b20-8+
InChIKeyVWQTXICICFNBFF-DNTJNYDQSA-N
MW371.20 g/mol
LogP4.40
Rot. Bonds5

About methyl N-[(E)-[3,5-dichloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamate

methyl N-[(E)-[3,5-dichloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamate (PubChem CID 6880329) has the molecular formula C16H13Cl2FN2O3 and a molecular weight of 371.20 g/mol. Its IUPAC name is methyl N-[(E)-[3,5-dichloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-[3,5-dichloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamate
PubChem CID6880329
Molecular FormulaC16H13Cl2FN2O3
Molecular Weight371.20 g/mol
Exact Mass370.03
IUPAC Namemethyl N-[(E)-[3,5-dichloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C16H13Cl2FN2O3/c1-23-16(22)21-20-8-11-6-12(17)7-14(18)15(11)24-9-10-2-4-13(19)5-3-10/h2-8H,9H2,1H3,(H,21,22)/b20-8+
InChIKeyVWQTXICICFNBFF-DNTJNYDQSA-N
XLogP4.40
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.20
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-[3,5-dichloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-[3,5-dichloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamate (CID 6880329) is methyl N-[(E)-[3,5-dichloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-[3,5-dichloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-[3,5-dichloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamate is COC(=O)N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccc(F)cc1.
What is the InChIKey of methyl N-[(E)-[3,5-dichloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamate?
The InChIKey is VWQTXICICFNBFF-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H13Cl2FN2O3/c1-23-16(22)21-20-8-11-6-12(17)7-14(18)15(11)24-9-10-2-4-13(19)5-3-10/h2-8H,9H2,1H3,(H,21,22)/b20-8+.
What are the key properties of methyl N-[(E)-[3,5-dichloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamate?
methyl N-[(E)-[3,5-dichloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamate has a molecular weight of 371.20 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-[3,5-dichloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamate is sourced from PubChem (CID 6880329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).