ethyl 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]ethyl]benzoate

C18H16F2O5 — CID 121433253

IUPACethyl 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCOc2ccc3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C18H16F2O5/c1-2-22-17(21)13-5-3-12(4-6-13)9-10-23-14-7-8-15-16(11-14)25-18(19,20)24-15/h3-8,11H,2,9-10H2,1H3
InChIKeyHEGZYAIRQRYKBW-UHFFFAOYSA-N
MW350.32 g/mol
LogP3.81
Rot. Bonds6

About ethyl 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]ethyl]benzoate

ethyl 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]ethyl]benzoate (PubChem CID 121433253) has the molecular formula C18H16F2O5 and a molecular weight of 350.32 g/mol. Its IUPAC name is ethyl 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]ethyl]benzoate
PubChem CID121433253
Molecular FormulaC18H16F2O5
Molecular Weight350.32 g/mol
Exact Mass350.10
IUPAC Nameethyl 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCOc2ccc3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C18H16F2O5/c1-2-22-17(21)13-5-3-12(4-6-13)9-10-23-14-7-8-15-16(11-14)25-18(19,20)24-15/h3-8,11H,2,9-10H2,1H3
InChIKeyHEGZYAIRQRYKBW-UHFFFAOYSA-N
XLogP3.81
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(2-acetyloxyethyl)benzoate
CID 70067514
ethyl 2,2-dichloro-1,3-benzodioxole-5-carboxylate
CID 52911141
ethyl 4-(3-fluoropropoxy)benzoate
CID 81106633
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
ethyl 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxoheptanoate
CID 118545095
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120
ethyl 4-(diethylaminomethyl)benzoate
CID 786451
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 4-[3-(dimethylamino)propyl]benzoate
CID 22908170

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]ethyl]benzoate?
The IUPAC name of ethyl 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]ethyl]benzoate (CID 121433253) is ethyl 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]ethyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]ethyl]benzoate?
The canonical SMILES for ethyl 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]ethyl]benzoate is CCOC(=O)c1ccc(CCOc2ccc3c(c2)OC(F)(F)O3)cc1.
What is the InChIKey of ethyl 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]ethyl]benzoate?
The InChIKey is HEGZYAIRQRYKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O5/c1-2-22-17(21)13-5-3-12(4-6-13)9-10-23-14-7-8-15-16(11-14)25-18(19,20)24-15/h3-8,11H,2,9-10H2,1H3.
What are the key properties of ethyl 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]ethyl]benzoate?
ethyl 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]ethyl]benzoate has a molecular weight of 350.32 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]ethyl]benzoate is sourced from PubChem (CID 121433253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).