methyl N-[2-chloro-5-[1-[[6-(fluoromethyl)-2-pyridinyl]methoxyamino]ethenyl]phenoxy]carbamate

C17H17ClFN3O4 — CID 90848648

IUPACmethyl N-[2-chloro-5-[1-[[6-(fluoromethyl)-2-pyridinyl]methoxyamino]ethenyl]phenoxy]carbamate
SMILESC=C(NOCc1cccc(CF)n1)c1ccc(Cl)c(ONC(=O)OC)c1
InChIInChI=1S/C17H17ClFN3O4/c1-11(21-25-10-14-5-3-4-13(9-19)20-14)12-6-7-15(18)16(8-12)26-22-17(23)24-2/h3-8,21H,1,9-10H2,2H3,(H,22,23)
InChIKeyMSQFYVOSMCCENB-UHFFFAOYSA-N
MW381.79 g/mol
LogP3.55
Rot. Bonds8

About methyl N-[2-chloro-5-[1-[[6-(fluoromethyl)-2-pyridinyl]methoxyamino]ethenyl]phenoxy]carbamate

methyl N-[2-chloro-5-[1-[[6-(fluoromethyl)-2-pyridinyl]methoxyamino]ethenyl]phenoxy]carbamate (PubChem CID 90848648) has the molecular formula C17H17ClFN3O4 and a molecular weight of 381.79 g/mol. Its IUPAC name is methyl N-[2-chloro-5-[1-[[6-(fluoromethyl)-2-pyridinyl]methoxyamino]ethenyl]phenoxy]carbamate.

Molecular Properties

Compound Namemethyl N-[2-chloro-5-[1-[[6-(fluoromethyl)-2-pyridinyl]methoxyamino]ethenyl]phenoxy]carbamate
PubChem CID90848648
Molecular FormulaC17H17ClFN3O4
Molecular Weight381.79 g/mol
Exact Mass381.09
IUPAC Namemethyl N-[2-chloro-5-[1-[[6-(fluoromethyl)-2-pyridinyl]methoxyamino]ethenyl]phenoxy]carbamate
SMILESC=C(NOCc1cccc(CF)n1)c1ccc(Cl)c(ONC(=O)OC)c1
InChIInChI=1S/C17H17ClFN3O4/c1-11(21-25-10-14-5-3-4-13(9-19)20-14)12-6-7-15(18)16(8-12)26-22-17(23)24-2/h3-8,21H,1,9-10H2,2H3,(H,22,23)
InChIKeyMSQFYVOSMCCENB-UHFFFAOYSA-N
XLogP3.55
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.79
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-chloro-5-[1-[[6-(fluoromethyl)-2-pyridinyl]methoxyamino]ethenyl]phenoxy]carbamate?
The IUPAC name of methyl N-[2-chloro-5-[1-[[6-(fluoromethyl)-2-pyridinyl]methoxyamino]ethenyl]phenoxy]carbamate (CID 90848648) is methyl N-[2-chloro-5-[1-[[6-(fluoromethyl)-2-pyridinyl]methoxyamino]ethenyl]phenoxy]carbamate.
What is the SMILES notation for methyl N-[2-chloro-5-[1-[[6-(fluoromethyl)-2-pyridinyl]methoxyamino]ethenyl]phenoxy]carbamate?
The canonical SMILES for methyl N-[2-chloro-5-[1-[[6-(fluoromethyl)-2-pyridinyl]methoxyamino]ethenyl]phenoxy]carbamate is C=C(NOCc1cccc(CF)n1)c1ccc(Cl)c(ONC(=O)OC)c1.
What is the InChIKey of methyl N-[2-chloro-5-[1-[[6-(fluoromethyl)-2-pyridinyl]methoxyamino]ethenyl]phenoxy]carbamate?
The InChIKey is MSQFYVOSMCCENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O4/c1-11(21-25-10-14-5-3-4-13(9-19)20-14)12-6-7-15(18)16(8-12)26-22-17(23)24-2/h3-8,21H,1,9-10H2,2H3,(H,22,23).
What are the key properties of methyl N-[2-chloro-5-[1-[[6-(fluoromethyl)-2-pyridinyl]methoxyamino]ethenyl]phenoxy]carbamate?
methyl N-[2-chloro-5-[1-[[6-(fluoromethyl)-2-pyridinyl]methoxyamino]ethenyl]phenoxy]carbamate has a molecular weight of 381.79 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-chloro-5-[1-[[6-(fluoromethyl)-2-pyridinyl]methoxyamino]ethenyl]phenoxy]carbamate is sourced from PubChem (CID 90848648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).