ethyl 3-ethoxy-4-fluoro-5-methylbenzoate

C12H15FO3 — CID 164893368

IUPACethyl 3-ethoxy-4-fluoro-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)c(F)c(OCC)c1
InChIInChI=1S/C12H15FO3/c1-4-15-10-7-9(12(14)16-5-2)6-8(3)11(10)13/h6-7H,4-5H2,1-3H3
InChIKeyXMKVSVJPVCKOAB-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.71
Rot. Bonds4

About ethyl 3-ethoxy-4-fluoro-5-methylbenzoate

ethyl 3-ethoxy-4-fluoro-5-methylbenzoate (PubChem CID 164893368) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is ethyl 3-ethoxy-4-fluoro-5-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-ethoxy-4-fluoro-5-methylbenzoate
PubChem CID164893368
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Nameethyl 3-ethoxy-4-fluoro-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)c(F)c(OCC)c1
InChIInChI=1S/C12H15FO3/c1-4-15-10-7-9(12(14)16-5-2)6-8(3)11(10)13/h6-7H,4-5H2,1-3H3
InChIKeyXMKVSVJPVCKOAB-UHFFFAOYSA-N
XLogP2.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-fluoro-3-methyl-5-nitrobenzoate
CID 63210460
ethyl 3,4-diethoxybenzoate
CID 586407
(2-amino-6-ethoxyphenyl)-(4-fluoro-3,5-dimethylphenyl)methanone
CID 81397447
ethyl 4-amino-3,5-difluorobenzoate
CID 90041574
ethyl 3-amino-5-ethoxybenzoate
CID 58424919
ethyl 3-amino-4,5-difluorobenzoate
CID 130981577
1-ethoxy-2-fluoro-3-methyl-5-methylsulfanylbenzene
CID 164892495
ethyl 5-ethoxy-2,3-difluoro-4-iodobenzoate
CID 121456257
ethyl 4-bromo-3-methyl-5-propoxybenzoate
CID 134593928
ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134651458
ethyl 4-ethoxy-2,5-dimethylbenzoate
CID 82552309
ethyl 3,5-difluoro-4-methylsulfanylbenzoate
CID 164893632

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-4-fluoro-5-methylbenzoate?
The IUPAC name of ethyl 3-ethoxy-4-fluoro-5-methylbenzoate (CID 164893368) is ethyl 3-ethoxy-4-fluoro-5-methylbenzoate.
What is the SMILES notation for ethyl 3-ethoxy-4-fluoro-5-methylbenzoate?
The canonical SMILES for ethyl 3-ethoxy-4-fluoro-5-methylbenzoate is CCOC(=O)c1cc(C)c(F)c(OCC)c1.
What is the InChIKey of ethyl 3-ethoxy-4-fluoro-5-methylbenzoate?
The InChIKey is XMKVSVJPVCKOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-4-15-10-7-9(12(14)16-5-2)6-8(3)11(10)13/h6-7H,4-5H2,1-3H3.
What are the key properties of ethyl 3-ethoxy-4-fluoro-5-methylbenzoate?
ethyl 3-ethoxy-4-fluoro-5-methylbenzoate has a molecular weight of 226.25 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-4-fluoro-5-methylbenzoate is sourced from PubChem (CID 164893368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).