methyl 5-fluoro-2-hydroxy-3,4-dimethyl-6-naphthalen-1-ylbenzoate

C20H17FO3 — CID 24786853

IUPACmethyl 5-fluoro-2-hydroxy-3,4-dimethyl-6-naphthalen-1-ylbenzoate
SMILESCOC(=O)c1c(O)c(C)c(C)c(F)c1-c1cccc2ccccc12
InChIInChI=1S/C20H17FO3/c1-11-12(2)19(22)17(20(23)24-3)16(18(11)21)15-10-6-8-13-7-4-5-9-14(13)15/h4-10,22H,1-3H3
InChIKeyITQDHSXDLLKBRB-UHFFFAOYSA-N
MW324.35 g/mol
LogP4.75
Rot. Bonds2

About methyl 5-fluoro-2-hydroxy-3,4-dimethyl-6-naphthalen-1-ylbenzoate

methyl 5-fluoro-2-hydroxy-3,4-dimethyl-6-naphthalen-1-ylbenzoate (PubChem CID 24786853) has the molecular formula C20H17FO3 and a molecular weight of 324.35 g/mol. Its IUPAC name is methyl 5-fluoro-2-hydroxy-3,4-dimethyl-6-naphthalen-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-hydroxy-3,4-dimethyl-6-naphthalen-1-ylbenzoate
PubChem CID24786853
Molecular FormulaC20H17FO3
Molecular Weight324.35 g/mol
Exact Mass324.12
IUPAC Namemethyl 5-fluoro-2-hydroxy-3,4-dimethyl-6-naphthalen-1-ylbenzoate
SMILESCOC(=O)c1c(O)c(C)c(C)c(F)c1-c1cccc2ccccc12
InChIInChI=1S/C20H17FO3/c1-11-12(2)19(22)17(20(23)24-3)16(18(11)21)15-10-6-8-13-7-4-5-9-14(13)15/h4-10,22H,1-3H3
InChIKeyITQDHSXDLLKBRB-UHFFFAOYSA-N
XLogP4.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-fluoro-6-hydroxy-4-methyl-2-naphthalen-1-ylbenzoate
CID 24786970
methyl 2,5-dimethyl-4-naphthalen-1-yl-1H-pyrrole-3-carboxylate
CID 691292
methyl 3-ethyl-5-fluoro-2-hydroxy-6-(2-methoxyphenyl)-4-methylbenzoate
CID 102273480
dimethyl 1-naphthalen-1-ylnaphthalene-2,3-dicarboxylate
CID 139645771
diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
CID 10834680
methyl 5-fluoro-2-naphthalen-1-ylbenzoate
CID 141376687
methyl 4-fluoro-3-naphthalen-1-ylbenzoate
CID 75488354
methyl 8-(3,6-difluoro-2-methylphenyl)naphthalene-2-carboxylate
CID 58553228
dimethyl picene-13,14-dicarboxylate
CID 101053496
methyl 1-methylnaphthalene-2-carboxylate
CID 13491498
methyl 2-naphthalen-1-yl-1,3-thiazole-4-carboxylate
CID 113306366
dimethyl 4-hydroxy-2-(2-iodophenyl)naphthalene-1,3-dicarboxylate
CID 132535420

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-hydroxy-3,4-dimethyl-6-naphthalen-1-ylbenzoate?
The IUPAC name of methyl 5-fluoro-2-hydroxy-3,4-dimethyl-6-naphthalen-1-ylbenzoate (CID 24786853) is methyl 5-fluoro-2-hydroxy-3,4-dimethyl-6-naphthalen-1-ylbenzoate.
What is the SMILES notation for methyl 5-fluoro-2-hydroxy-3,4-dimethyl-6-naphthalen-1-ylbenzoate?
The canonical SMILES for methyl 5-fluoro-2-hydroxy-3,4-dimethyl-6-naphthalen-1-ylbenzoate is COC(=O)c1c(O)c(C)c(C)c(F)c1-c1cccc2ccccc12.
What is the InChIKey of methyl 5-fluoro-2-hydroxy-3,4-dimethyl-6-naphthalen-1-ylbenzoate?
The InChIKey is ITQDHSXDLLKBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO3/c1-11-12(2)19(22)17(20(23)24-3)16(18(11)21)15-10-6-8-13-7-4-5-9-14(13)15/h4-10,22H,1-3H3.
What are the key properties of methyl 5-fluoro-2-hydroxy-3,4-dimethyl-6-naphthalen-1-ylbenzoate?
methyl 5-fluoro-2-hydroxy-3,4-dimethyl-6-naphthalen-1-ylbenzoate has a molecular weight of 324.35 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-hydroxy-3,4-dimethyl-6-naphthalen-1-ylbenzoate is sourced from PubChem (CID 24786853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).