ethane;methyl 4-(3-fluorocyclobutyl)oxy-3-methoxybenzoate

C17H27FO4 — CID 144795480

IUPACethane;methyl 4-(3-fluorocyclobutyl)oxy-3-methoxybenzoate
SMILESCC.CC.COC(=O)c1ccc(OC2CC(F)C2)c(OC)c1
InChIInChI=1S/C13H15FO4.2C2H6/c1-16-12-5-8(13(15)17-2)3-4-11(12)18-10-6-9(14)7-10;2*1-2/h3-5,9-10H,6-7H2,1-2H3;2*1-2H3
InChIKeyDLYTUBDUZVREQN-UHFFFAOYSA-N
MW314.40 g/mol
LogP4.41
Rot. Bonds4

About ethane;methyl 4-(3-fluorocyclobutyl)oxy-3-methoxybenzoate

ethane;methyl 4-(3-fluorocyclobutyl)oxy-3-methoxybenzoate (PubChem CID 144795480) has the molecular formula C17H27FO4 and a molecular weight of 314.40 g/mol. Its IUPAC name is ethane;methyl 4-(3-fluorocyclobutyl)oxy-3-methoxybenzoate.

Molecular Properties

Compound Nameethane;methyl 4-(3-fluorocyclobutyl)oxy-3-methoxybenzoate
PubChem CID144795480
Molecular FormulaC17H27FO4
Molecular Weight314.40 g/mol
Exact Mass314.19
IUPAC Nameethane;methyl 4-(3-fluorocyclobutyl)oxy-3-methoxybenzoate
SMILESCC.CC.COC(=O)c1ccc(OC2CC(F)C2)c(OC)c1
InChIInChI=1S/C13H15FO4.2C2H6/c1-16-12-5-8(13(15)17-2)3-4-11(12)18-10-6-9(14)7-10;2*1-2/h3-5,9-10H,6-7H2,1-2H3;2*1-2H3
InChIKeyDLYTUBDUZVREQN-UHFFFAOYSA-N
XLogP4.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
ethane;methyl 4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzoate
CID 144796424
methyl 4-(4-aminocyclohexyl)oxy-3-methoxybenzoate
CID 117053323
methyl 3-bromo-4-cyclobutyloxybenzoate
CID 18782514
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
methyl 3-methoxy-4-(2-oxopyrrolidin-3-yl)oxybenzoate
CID 117053316
methyl 4-(2-fluoroethoxy)-3-methoxybenzoate
CID 90061966
ethane;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate
CID 145145919
[(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate
CID 154722896
methyl 4-amino-3-cyclopropyloxybenzoate
CID 134284521
methyl 3-cyclopropyloxy-4-prop-1-en-2-ylbenzoate
CID 167708846
ethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate
CID 144796187

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-(3-fluorocyclobutyl)oxy-3-methoxybenzoate?
The IUPAC name of ethane;methyl 4-(3-fluorocyclobutyl)oxy-3-methoxybenzoate (CID 144795480) is ethane;methyl 4-(3-fluorocyclobutyl)oxy-3-methoxybenzoate.
What is the SMILES notation for ethane;methyl 4-(3-fluorocyclobutyl)oxy-3-methoxybenzoate?
The canonical SMILES for ethane;methyl 4-(3-fluorocyclobutyl)oxy-3-methoxybenzoate is CC.CC.COC(=O)c1ccc(OC2CC(F)C2)c(OC)c1.
What is the InChIKey of ethane;methyl 4-(3-fluorocyclobutyl)oxy-3-methoxybenzoate?
The InChIKey is DLYTUBDUZVREQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4.2C2H6/c1-16-12-5-8(13(15)17-2)3-4-11(12)18-10-6-9(14)7-10;2*1-2/h3-5,9-10H,6-7H2,1-2H3;2*1-2H3.
What are the key properties of ethane;methyl 4-(3-fluorocyclobutyl)oxy-3-methoxybenzoate?
ethane;methyl 4-(3-fluorocyclobutyl)oxy-3-methoxybenzoate has a molecular weight of 314.40 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-(3-fluorocyclobutyl)oxy-3-methoxybenzoate is sourced from PubChem (CID 144795480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).