ethane;methyl 4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzoate

C14H18F2O4 — CID 144796424

IUPACethane;methyl 4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzoate
SMILESCC.COC(=O)c1ccc(OC2CC2(F)F)c(OC)c1
InChIInChI=1S/C12H12F2O4.C2H6/c1-16-9-5-7(11(15)17-2)3-4-8(9)18-10-6-12(10,13)14;1-2/h3-5,10H,6H2,1-2H3;1-2H3
InChIKeyCYUKVQNBRAGKPO-UHFFFAOYSA-N
MW288.29 g/mol
LogP3.29
Rot. Bonds4

About ethane;methyl 4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzoate

ethane;methyl 4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzoate (PubChem CID 144796424) has the molecular formula C14H18F2O4 and a molecular weight of 288.29 g/mol. Its IUPAC name is ethane;methyl 4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzoate.

Molecular Properties

Compound Nameethane;methyl 4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzoate
PubChem CID144796424
Molecular FormulaC14H18F2O4
Molecular Weight288.29 g/mol
Exact Mass288.12
IUPAC Nameethane;methyl 4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzoate
SMILESCC.COC(=O)c1ccc(OC2CC2(F)F)c(OC)c1
InChIInChI=1S/C12H12F2O4.C2H6/c1-16-9-5-7(11(15)17-2)3-4-8(9)18-10-6-12(10,13)14;1-2/h3-5,10H,6H2,1-2H3;1-2H3
InChIKeyCYUKVQNBRAGKPO-UHFFFAOYSA-N
XLogP3.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;methyl 4-(3-fluorocyclobutyl)oxy-3-methoxybenzoate
CID 144795480
ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
methyl 4-(4-aminocyclohexyl)oxy-3-methoxybenzoate
CID 117053323
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
methyl 4-[2-(1-adamantyl)-2-oxoethoxy]-3-methoxybenzoate
CID 35964734
ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
CID 156726713
ethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate
CID 144796187
methyl 4-[[1-(bromomethyl)cyclobutyl]methoxy]-3-methoxybenzoate
CID 65007897
ethane;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate
CID 145145919
methyl 4-amino-3-methoxybenzoate
CID 602411

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzoate?
The IUPAC name of ethane;methyl 4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzoate (CID 144796424) is ethane;methyl 4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzoate.
What is the SMILES notation for ethane;methyl 4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzoate?
The canonical SMILES for ethane;methyl 4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzoate is CC.COC(=O)c1ccc(OC2CC2(F)F)c(OC)c1.
What is the InChIKey of ethane;methyl 4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzoate?
The InChIKey is CYUKVQNBRAGKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4.C2H6/c1-16-9-5-7(11(15)17-2)3-4-8(9)18-10-6-12(10,13)14;1-2/h3-5,10H,6H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzoate?
ethane;methyl 4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzoate has a molecular weight of 288.29 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzoate is sourced from PubChem (CID 144796424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).