2-methylbutyl 2-(3-fluoro-4-hydroxyphenyl)benzoate

C18H19FO3 — CID 70358639

IUPAC2-methylbutyl 2-(3-fluoro-4-hydroxyphenyl)benzoate
SMILESCCC(C)COC(=O)c1ccccc1-c1ccc(O)c(F)c1
InChIInChI=1S/C18H19FO3/c1-3-12(2)11-22-18(21)15-7-5-4-6-14(15)13-8-9-17(20)16(19)10-13/h4-10,12,20H,3,11H2,1-2H3
InChIKeyVNFGPHCPWXKZAC-UHFFFAOYSA-N
MW302.35 g/mol
LogP4.40
Rot. Bonds5

About 2-methylbutyl 2-(3-fluoro-4-hydroxyphenyl)benzoate

2-methylbutyl 2-(3-fluoro-4-hydroxyphenyl)benzoate (PubChem CID 70358639) has the molecular formula C18H19FO3 and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-methylbutyl 2-(3-fluoro-4-hydroxyphenyl)benzoate.

Molecular Properties

Compound Name2-methylbutyl 2-(3-fluoro-4-hydroxyphenyl)benzoate
PubChem CID70358639
Molecular FormulaC18H19FO3
Molecular Weight302.35 g/mol
Exact Mass302.13
IUPAC Name2-methylbutyl 2-(3-fluoro-4-hydroxyphenyl)benzoate
SMILESCCC(C)COC(=O)c1ccccc1-c1ccc(O)c(F)c1
InChIInChI=1S/C18H19FO3/c1-3-12(2)11-22-18(21)15-7-5-4-6-14(15)13-8-9-17(20)16(19)10-13/h4-10,12,20H,3,11H2,1-2H3
InChIKeyVNFGPHCPWXKZAC-UHFFFAOYSA-N
XLogP4.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate
CID 54464410
2-methylbutyl 2-methylsulfanylbenzoate
CID 91721129
2-methylbutyl 2-ethylbenzoate
CID 175585284
2-methylbutyl 5-amino-2,4-difluorobenzoate
CID 55036956
ethyl 2-(4-fluorophenyl)benzoate
CID 43840259
1-O-dodecyl 2-O-(2-methylbutyl) benzene-1,2-dicarboxylate
CID 91720248
2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720190
ethyl 2-(4-hydroxyphenyl)benzoate
CID 67639185
ethyl 2-(4-propan-2-ylphenyl)benzoate
CID 59820247
methyl 2-(3-fluoro-4-methylphenyl)benzoate
CID 15129923
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
2-fluoro-4-(2-methoxyphenyl)phenol
CID 53219298

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 2-(3-fluoro-4-hydroxyphenyl)benzoate?
The IUPAC name of 2-methylbutyl 2-(3-fluoro-4-hydroxyphenyl)benzoate (CID 70358639) is 2-methylbutyl 2-(3-fluoro-4-hydroxyphenyl)benzoate.
What is the SMILES notation for 2-methylbutyl 2-(3-fluoro-4-hydroxyphenyl)benzoate?
The canonical SMILES for 2-methylbutyl 2-(3-fluoro-4-hydroxyphenyl)benzoate is CCC(C)COC(=O)c1ccccc1-c1ccc(O)c(F)c1.
What is the InChIKey of 2-methylbutyl 2-(3-fluoro-4-hydroxyphenyl)benzoate?
The InChIKey is VNFGPHCPWXKZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO3/c1-3-12(2)11-22-18(21)15-7-5-4-6-14(15)13-8-9-17(20)16(19)10-13/h4-10,12,20H,3,11H2,1-2H3.
What are the key properties of 2-methylbutyl 2-(3-fluoro-4-hydroxyphenyl)benzoate?
2-methylbutyl 2-(3-fluoro-4-hydroxyphenyl)benzoate has a molecular weight of 302.35 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 2-(3-fluoro-4-hydroxyphenyl)benzoate is sourced from PubChem (CID 70358639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).