methyl 3-(2,6-difluorophenyl)-2-phenylmethoxycarbonyliminopropanoate

C18H15F2NO4 — CID 90796668

IUPACmethyl 3-(2,6-difluorophenyl)-2-phenylmethoxycarbonyliminopropanoate
SMILESCOC(=O)C(Cc1c(F)cccc1F)=NC(=O)OCc1ccccc1
InChIInChI=1S/C18H15F2NO4/c1-24-17(22)16(10-13-14(19)8-5-9-15(13)20)21-18(23)25-11-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3
InChIKeyPGIQSSUSUQKFNP-UHFFFAOYSA-N
MW347.32 g/mol
LogP3.46
Rot. Bonds5

About methyl 3-(2,6-difluorophenyl)-2-phenylmethoxycarbonyliminopropanoate

methyl 3-(2,6-difluorophenyl)-2-phenylmethoxycarbonyliminopropanoate (PubChem CID 90796668) has the molecular formula C18H15F2NO4 and a molecular weight of 347.32 g/mol. Its IUPAC name is methyl 3-(2,6-difluorophenyl)-2-phenylmethoxycarbonyliminopropanoate.

Molecular Properties

Compound Namemethyl 3-(2,6-difluorophenyl)-2-phenylmethoxycarbonyliminopropanoate
PubChem CID90796668
Molecular FormulaC18H15F2NO4
Molecular Weight347.32 g/mol
Exact Mass347.10
IUPAC Namemethyl 3-(2,6-difluorophenyl)-2-phenylmethoxycarbonyliminopropanoate
SMILESCOC(=O)C(Cc1c(F)cccc1F)=NC(=O)OCc1ccccc1
InChIInChI=1S/C18H15F2NO4/c1-24-17(22)16(10-13-14(19)8-5-9-15(13)20)21-18(23)25-11-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3
InChIKeyPGIQSSUSUQKFNP-UHFFFAOYSA-N
XLogP3.46
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-3,3,3-trifluoro-2-phenylmethoxycarbonyliminopropanoate
CID 5706450
Benzyl 2-diazo-3-phenylpropanoate
CID 101521365
methyl (E)-2-((3-(benzyloxy)-2-(4-fluorobenzyl)propoxy)imino)propanoate
CID 137333351
methyl (E)-2-((3-(benzyloxy)-2-(2-fluorobenzyl)propoxy)imino)propanoate
CID 137333429
4-Benzyl-2-phenyloxazol-5(2H)-one
CID 71463854
Ethyl 2-{[(benzyloxy)carbonyl]imino}-3,3,3-trifluoropropanoate
CID 2758803
Methyl 3,3,3-trifluoro-2-phenylmethoxycarbonyliminopropanoate
CID 2759809
Methyl 2-benzyloxycarbonylimino-3,3,3-trifluoropropionate
CID 6197807
ethyl (2Z)-3,3,3-trifluoro-2-phenylmethoxycarbonyliminopropanoate
CID 6387543
Ethyl 3-(2,2,2-trifluoro-1-phenylethoxy)carbonyliminobutanoate
CID 57300979
Ethyl 3-[[3-(trifluoromethyl)phenyl]methoxycarbonylimino]butanoate
CID 57304810
Benzyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate
CID 73432743

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,6-difluorophenyl)-2-phenylmethoxycarbonyliminopropanoate?
The IUPAC name of methyl 3-(2,6-difluorophenyl)-2-phenylmethoxycarbonyliminopropanoate (CID 90796668) is methyl 3-(2,6-difluorophenyl)-2-phenylmethoxycarbonyliminopropanoate.
What is the SMILES notation for methyl 3-(2,6-difluorophenyl)-2-phenylmethoxycarbonyliminopropanoate?
The canonical SMILES for methyl 3-(2,6-difluorophenyl)-2-phenylmethoxycarbonyliminopropanoate is COC(=O)C(Cc1c(F)cccc1F)=NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-(2,6-difluorophenyl)-2-phenylmethoxycarbonyliminopropanoate?
The InChIKey is PGIQSSUSUQKFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2NO4/c1-24-17(22)16(10-13-14(19)8-5-9-15(13)20)21-18(23)25-11-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3.
What are the key properties of methyl 3-(2,6-difluorophenyl)-2-phenylmethoxycarbonyliminopropanoate?
methyl 3-(2,6-difluorophenyl)-2-phenylmethoxycarbonyliminopropanoate has a molecular weight of 347.32 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,6-difluorophenyl)-2-phenylmethoxycarbonyliminopropanoate is sourced from PubChem (CID 90796668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).