methoxymethyl 5-cyano-4-fluoro-2-(methoxymethoxy)benzoate

C12H12FNO5 — CID 19701630

IUPACmethoxymethyl 5-cyano-4-fluoro-2-(methoxymethoxy)benzoate
SMILESCOCOC(=O)c1cc(C#N)c(F)cc1OCOC
InChIInChI=1S/C12H12FNO5/c1-16-6-18-11-4-10(13)8(5-14)3-9(11)12(15)19-7-17-2/h3-4H,6-7H2,1-2H3
InChIKeyPVECMRFQLGJEEW-UHFFFAOYSA-N
MW269.23 g/mol
LogP1.44
Rot. Bonds6

About methoxymethyl 5-cyano-4-fluoro-2-(methoxymethoxy)benzoate

methoxymethyl 5-cyano-4-fluoro-2-(methoxymethoxy)benzoate (PubChem CID 19701630) has the molecular formula C12H12FNO5 and a molecular weight of 269.23 g/mol. Its IUPAC name is methoxymethyl 5-cyano-4-fluoro-2-(methoxymethoxy)benzoate.

Molecular Properties

Compound Namemethoxymethyl 5-cyano-4-fluoro-2-(methoxymethoxy)benzoate
PubChem CID19701630
Molecular FormulaC12H12FNO5
Molecular Weight269.23 g/mol
Exact Mass269.07
IUPAC Namemethoxymethyl 5-cyano-4-fluoro-2-(methoxymethoxy)benzoate
SMILESCOCOC(=O)c1cc(C#N)c(F)cc1OCOC
InChIInChI=1S/C12H12FNO5/c1-16-6-18-11-4-10(13)8(5-14)3-9(11)12(15)19-7-17-2/h3-4H,6-7H2,1-2H3
InChIKeyPVECMRFQLGJEEW-UHFFFAOYSA-N
XLogP1.44
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,4-difluoro-5-(methoxymethoxy)benzonitrile
CID 142496952
ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate
CID 134651468
5-cyano-4-fluoro-2-methoxybenzoyl chloride
CID 171021975
ethyl 2-bromo-5-cyano-4-fluorobenzoate
CID 121227696
ethyl 2-chloro-5-cyano-4-fluorobenzoate
CID 134650896
1-[4,5-difluoro-2-(methoxymethoxy)phenyl]-2,2,2-trifluoroethanone
CID 164895048
ethyl 4-[3-cyano-4-(2-fluoro-4-methoxyphenyl)pyrrol-1-yl]-2-(methoxymethoxy)benzoate
CID 59477991
2-fluoro-4-methoxy-5-(methoxymethyl)benzonitrile
CID 117284978
ethyl 4-chloro-5-cyano-2-ethoxybenzoate
CID 68871558
methyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate
CID 66717867
4-cyano-5-fluoro-2-methoxybenzoic acid
CID 131092344
methyl 5-ethyl-2-fluoro-4-(methoxymethoxy)benzoate
CID 67979097

Frequently Asked Questions

What is the IUPAC name of methoxymethyl 5-cyano-4-fluoro-2-(methoxymethoxy)benzoate?
The IUPAC name of methoxymethyl 5-cyano-4-fluoro-2-(methoxymethoxy)benzoate (CID 19701630) is methoxymethyl 5-cyano-4-fluoro-2-(methoxymethoxy)benzoate.
What is the SMILES notation for methoxymethyl 5-cyano-4-fluoro-2-(methoxymethoxy)benzoate?
The canonical SMILES for methoxymethyl 5-cyano-4-fluoro-2-(methoxymethoxy)benzoate is COCOC(=O)c1cc(C#N)c(F)cc1OCOC.
What is the InChIKey of methoxymethyl 5-cyano-4-fluoro-2-(methoxymethoxy)benzoate?
The InChIKey is PVECMRFQLGJEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO5/c1-16-6-18-11-4-10(13)8(5-14)3-9(11)12(15)19-7-17-2/h3-4H,6-7H2,1-2H3.
What are the key properties of methoxymethyl 5-cyano-4-fluoro-2-(methoxymethoxy)benzoate?
methoxymethyl 5-cyano-4-fluoro-2-(methoxymethoxy)benzoate has a molecular weight of 269.23 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 5-cyano-4-fluoro-2-(methoxymethoxy)benzoate is sourced from PubChem (CID 19701630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).