ethyl 3,5-difluoro-4-phenylmethoxybenzoate

C16H14F2O3 — CID 165353841

IUPACethyl 3,5-difluoro-4-phenylmethoxybenzoate
SMILESCCOC(=O)c1cc(F)c(OCc2ccccc2)c(F)c1
InChIInChI=1S/C16H14F2O3/c1-2-20-16(19)12-8-13(17)15(14(18)9-12)21-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
InChIKeyICALFCSSXWEWCE-UHFFFAOYSA-N
MW292.28 g/mol
LogP3.72
Rot. Bonds5

About ethyl 3,5-difluoro-4-phenylmethoxybenzoate

ethyl 3,5-difluoro-4-phenylmethoxybenzoate (PubChem CID 165353841) has the molecular formula C16H14F2O3 and a molecular weight of 292.28 g/mol. Its IUPAC name is ethyl 3,5-difluoro-4-phenylmethoxybenzoate.

Molecular Properties

Compound Nameethyl 3,5-difluoro-4-phenylmethoxybenzoate
PubChem CID165353841
Molecular FormulaC16H14F2O3
Molecular Weight292.28 g/mol
Exact Mass292.09
IUPAC Nameethyl 3,5-difluoro-4-phenylmethoxybenzoate
SMILESCCOC(=O)c1cc(F)c(OCc2ccccc2)c(F)c1
InChIInChI=1S/C16H14F2O3/c1-2-20-16(19)12-8-13(17)15(14(18)9-12)21-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
InChIKeyICALFCSSXWEWCE-UHFFFAOYSA-N
XLogP3.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
ethyl 3,5-difluoro-2-iodo-4-phenylmethoxybenzoate
CID 137378527
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
3-amino-1-(3-fluoro-5-methyl-4-phenylmethoxyphenyl)propan-1-one
CID 117463633
ethyl 2-(3-fluoro-5-methyl-4-phenylmethoxyphenyl)acetate
CID 178032262
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
propyl 3,5-dihydroxy-4-phenylmethoxybenzoate
CID 50923904
ethyl 2-(3-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate
CID 117486957
ethyl 2-[2-(3,5-difluoro-4-phenylmethoxyphenyl)cyclopropyl]acetate
CID 59455542
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-difluoro-4-phenylmethoxybenzoate?
The IUPAC name of ethyl 3,5-difluoro-4-phenylmethoxybenzoate (CID 165353841) is ethyl 3,5-difluoro-4-phenylmethoxybenzoate.
What is the SMILES notation for ethyl 3,5-difluoro-4-phenylmethoxybenzoate?
The canonical SMILES for ethyl 3,5-difluoro-4-phenylmethoxybenzoate is CCOC(=O)c1cc(F)c(OCc2ccccc2)c(F)c1.
What is the InChIKey of ethyl 3,5-difluoro-4-phenylmethoxybenzoate?
The InChIKey is ICALFCSSXWEWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O3/c1-2-20-16(19)12-8-13(17)15(14(18)9-12)21-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 3,5-difluoro-4-phenylmethoxybenzoate?
ethyl 3,5-difluoro-4-phenylmethoxybenzoate has a molecular weight of 292.28 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-difluoro-4-phenylmethoxybenzoate is sourced from PubChem (CID 165353841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).