ethane;ethyl 3-fluoro-4,5-dimethoxy-2-methylbenzoate

C16H27FO4 — CID 178095802

IUPACethane;ethyl 3-fluoro-4,5-dimethoxy-2-methylbenzoate
SMILESCC.CC.CCOC(=O)c1cc(OC)c(OC)c(F)c1C
InChIInChI=1S/C12H15FO4.2C2H6/c1-5-17-12(14)8-6-9(15-3)11(16-4)10(13)7(8)2;2*1-2/h6H,5H2,1-4H3;2*1-2H3
InChIKeyAWEJPIBPKMIQRS-UHFFFAOYSA-N
MW302.39 g/mol
LogP4.38
Rot. Bonds4

About ethane;ethyl 3-fluoro-4,5-dimethoxy-2-methylbenzoate

ethane;ethyl 3-fluoro-4,5-dimethoxy-2-methylbenzoate (PubChem CID 178095802) has the molecular formula C16H27FO4 and a molecular weight of 302.39 g/mol. Its IUPAC name is ethane;ethyl 3-fluoro-4,5-dimethoxy-2-methylbenzoate.

Molecular Properties

Compound Nameethane;ethyl 3-fluoro-4,5-dimethoxy-2-methylbenzoate
PubChem CID178095802
Molecular FormulaC16H27FO4
Molecular Weight302.39 g/mol
Exact Mass302.19
IUPAC Nameethane;ethyl 3-fluoro-4,5-dimethoxy-2-methylbenzoate
SMILESCC.CC.CCOC(=O)c1cc(OC)c(OC)c(F)c1C
InChIInChI=1S/C12H15FO4.2C2H6/c1-5-17-12(14)8-6-9(15-3)11(16-4)10(13)7(8)2;2*1-2/h6H,5H2,1-4H3;2*1-2H3
InChIKeyAWEJPIBPKMIQRS-UHFFFAOYSA-N
XLogP4.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-fluoro-4,5-dimethoxybenzoate
CID 163198249
ethyl 2-amino-3-fluoro-4-methoxybenzoate
CID 54595933
ethyl 3,4-dimethoxy-2-methylbenzoate
CID 23043983
ethyl 2-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117433104
ethane;ethyl 4-bromo-3-methoxy-2-methylbenzoate
CID 144722957
ethyl 4-(bromomethyl)-2-fluoro-5-methoxybenzoate
CID 130132937
ethyl 3-(bromomethyl)-5-fluoro-2-methoxybenzoate
CID 171017441
ethyl 2-fluoro-5-iodo-3-methoxybenzoate
CID 164891233
ethyl 4-amino-3-fluoro-2-methylbenzoate
CID 131583478
ethyl 4-acetyloxy-5,8-dimethoxy-1-methylnaphthalene-2-carboxylate
CID 11724307
ethyl 2-hydroxy-4-(3,4,5-trimethoxyphenyl)benzoate
CID 51042654
ethyl 3-(bromomethyl)-5-fluoro-2-methylbenzoate
CID 171017231

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-fluoro-4,5-dimethoxy-2-methylbenzoate?
The IUPAC name of ethane;ethyl 3-fluoro-4,5-dimethoxy-2-methylbenzoate (CID 178095802) is ethane;ethyl 3-fluoro-4,5-dimethoxy-2-methylbenzoate.
What is the SMILES notation for ethane;ethyl 3-fluoro-4,5-dimethoxy-2-methylbenzoate?
The canonical SMILES for ethane;ethyl 3-fluoro-4,5-dimethoxy-2-methylbenzoate is CC.CC.CCOC(=O)c1cc(OC)c(OC)c(F)c1C.
What is the InChIKey of ethane;ethyl 3-fluoro-4,5-dimethoxy-2-methylbenzoate?
The InChIKey is AWEJPIBPKMIQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO4.2C2H6/c1-5-17-12(14)8-6-9(15-3)11(16-4)10(13)7(8)2;2*1-2/h6H,5H2,1-4H3;2*1-2H3.
What are the key properties of ethane;ethyl 3-fluoro-4,5-dimethoxy-2-methylbenzoate?
ethane;ethyl 3-fluoro-4,5-dimethoxy-2-methylbenzoate has a molecular weight of 302.39 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-fluoro-4,5-dimethoxy-2-methylbenzoate is sourced from PubChem (CID 178095802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).