methyl 4-acetyloxy-5-fluoro-7-methylnaphthalene-2-carboxylate

C15H13FO4 — CID 67309506

IUPACmethyl 4-acetyloxy-5-fluoro-7-methylnaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(OC(C)=O)c2c(F)cc(C)cc2c1
InChIInChI=1S/C15H13FO4/c1-8-4-10-6-11(15(18)19-3)7-13(20-9(2)17)14(10)12(16)5-8/h4-7H,1-3H3
InChIKeyDAVXCYPICADZOO-UHFFFAOYSA-N
MW276.26 g/mol
LogP3.00
Rot. Bonds2

About methyl 4-acetyloxy-5-fluoro-7-methylnaphthalene-2-carboxylate

methyl 4-acetyloxy-5-fluoro-7-methylnaphthalene-2-carboxylate (PubChem CID 67309506) has the molecular formula C15H13FO4 and a molecular weight of 276.26 g/mol. Its IUPAC name is methyl 4-acetyloxy-5-fluoro-7-methylnaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyloxy-5-fluoro-7-methylnaphthalene-2-carboxylate
PubChem CID67309506
Molecular FormulaC15H13FO4
Molecular Weight276.26 g/mol
Exact Mass276.08
IUPAC Namemethyl 4-acetyloxy-5-fluoro-7-methylnaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(OC(C)=O)c2c(F)cc(C)cc2c1
InChIInChI=1S/C15H13FO4/c1-8-4-10-6-11(15(18)19-3)7-13(20-9(2)17)14(10)12(16)5-8/h4-7H,1-3H3
InChIKeyDAVXCYPICADZOO-UHFFFAOYSA-N
XLogP3.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 3,4,5-triacetyloxybenzoate
CID 10924932
methyl 3,5-diacetyloxy-4-methoxybenzoate
CID 139070883
methyl 5-acetyloxy-4,6,7-trimethoxynaphthalene-2-carboxylate
CID 73013836
methyl 4-acetyloxy-6-bromonaphthalene-2-carboxylate
CID 73013760
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
methyl 3,5-diacetyloxybenzoate
CID 7474700
methyl 4-(2-acetyloxyphenyl)naphthalene-2-carboxylate
CID 154942920
methyl 6-acetyloxy-4-methylnaphthalene-2-carboxylate
CID 155685944
methyl 2-fluoro-8-methoxy-3-methylquinoline-6-carboxylate
CID 156896227
ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-methylbenzoate
CID 143667163
methyl 3,5-difluorobenzoate
CID 2775360
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyloxy-5-fluoro-7-methylnaphthalene-2-carboxylate?
The IUPAC name of methyl 4-acetyloxy-5-fluoro-7-methylnaphthalene-2-carboxylate (CID 67309506) is methyl 4-acetyloxy-5-fluoro-7-methylnaphthalene-2-carboxylate.
What is the SMILES notation for methyl 4-acetyloxy-5-fluoro-7-methylnaphthalene-2-carboxylate?
The canonical SMILES for methyl 4-acetyloxy-5-fluoro-7-methylnaphthalene-2-carboxylate is COC(=O)c1cc(OC(C)=O)c2c(F)cc(C)cc2c1.
What is the InChIKey of methyl 4-acetyloxy-5-fluoro-7-methylnaphthalene-2-carboxylate?
The InChIKey is DAVXCYPICADZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO4/c1-8-4-10-6-11(15(18)19-3)7-13(20-9(2)17)14(10)12(16)5-8/h4-7H,1-3H3.
What are the key properties of methyl 4-acetyloxy-5-fluoro-7-methylnaphthalene-2-carboxylate?
methyl 4-acetyloxy-5-fluoro-7-methylnaphthalene-2-carboxylate has a molecular weight of 276.26 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyloxy-5-fluoro-7-methylnaphthalene-2-carboxylate is sourced from PubChem (CID 67309506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).