methyl 4-(ethoxymethyl)-3-(4-fluorophenyl)benzoate

C17H17FO3 — CID 134391727

IUPACmethyl 4-(ethoxymethyl)-3-(4-fluorophenyl)benzoate
SMILESCCOCc1ccc(C(=O)OC)cc1-c1ccc(F)cc1
InChIInChI=1S/C17H17FO3/c1-3-21-11-14-5-4-13(17(19)20-2)10-16(14)12-6-8-15(18)9-7-12/h4-10H,3,11H2,1-2H3
InChIKeyTVSHSEMUQMUVHT-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.82
Rot. Bonds5

About methyl 4-(ethoxymethyl)-3-(4-fluorophenyl)benzoate

methyl 4-(ethoxymethyl)-3-(4-fluorophenyl)benzoate (PubChem CID 134391727) has the molecular formula C17H17FO3 and a molecular weight of 288.32 g/mol. Its IUPAC name is methyl 4-(ethoxymethyl)-3-(4-fluorophenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(ethoxymethyl)-3-(4-fluorophenyl)benzoate
PubChem CID134391727
Molecular FormulaC17H17FO3
Molecular Weight288.32 g/mol
Exact Mass288.12
IUPAC Namemethyl 4-(ethoxymethyl)-3-(4-fluorophenyl)benzoate
SMILESCCOCc1ccc(C(=O)OC)cc1-c1ccc(F)cc1
InChIInChI=1S/C17H17FO3/c1-3-21-11-14-5-4-13(17(19)20-2)10-16(14)12-6-8-15(18)9-7-12/h4-10H,3,11H2,1-2H3
InChIKeyTVSHSEMUQMUVHT-UHFFFAOYSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
methyl 3,4-bis(4-hydroxyphenyl)benzoate
CID 22669999
CID 170307924
CID 170307924
methyl 4-[2,5-bis[[2-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate
CID 154453271
dimethyl 4-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxylate
CID 18476032
methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]-4-fluorobenzoate
CID 67246231
methyl 3-[2-(dimethylamino)ethoxy]-4-(4-fluorophenyl)benzoate
CID 69037624
methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate
CID 102766440
methyl 2-(4-fluorophenyl)-4-propylquinoline-7-carboxylate
CID 122423843
methyl 3-bromo-5-(4-fluorophenyl)benzoate
CID 69068418
4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416
methyl 4-fluoro-3-[(4-fluorophenyl)methoxy]benzoate
CID 86725638

Frequently Asked Questions

What is the IUPAC name of methyl 4-(ethoxymethyl)-3-(4-fluorophenyl)benzoate?
The IUPAC name of methyl 4-(ethoxymethyl)-3-(4-fluorophenyl)benzoate (CID 134391727) is methyl 4-(ethoxymethyl)-3-(4-fluorophenyl)benzoate.
What is the SMILES notation for methyl 4-(ethoxymethyl)-3-(4-fluorophenyl)benzoate?
The canonical SMILES for methyl 4-(ethoxymethyl)-3-(4-fluorophenyl)benzoate is CCOCc1ccc(C(=O)OC)cc1-c1ccc(F)cc1.
What is the InChIKey of methyl 4-(ethoxymethyl)-3-(4-fluorophenyl)benzoate?
The InChIKey is TVSHSEMUQMUVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO3/c1-3-21-11-14-5-4-13(17(19)20-2)10-16(14)12-6-8-15(18)9-7-12/h4-10H,3,11H2,1-2H3.
What are the key properties of methyl 4-(ethoxymethyl)-3-(4-fluorophenyl)benzoate?
methyl 4-(ethoxymethyl)-3-(4-fluorophenyl)benzoate has a molecular weight of 288.32 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(ethoxymethyl)-3-(4-fluorophenyl)benzoate is sourced from PubChem (CID 134391727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).