3-chloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-5-methylphenol

C19H22ClFO3 — CID 169008662

IUPAC3-chloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-5-methylphenol
SMILESCOCOc1ccc(Cc2c(C)cc(O)cc2Cl)c(F)c1C(C)C
InChIInChI=1S/C19H22ClFO3/c1-11(2)18-17(24-10-23-4)6-5-13(19(18)21)8-15-12(3)7-14(22)9-16(15)20/h5-7,9,11,22H,8,10H2,1-4H3
InChIKeyOXWPJKMLRWGFEJ-UHFFFAOYSA-N
MW352.83 g/mol
LogP5.19
Rot. Bonds6

About 3-chloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-5-methylphenol

3-chloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-5-methylphenol (PubChem CID 169008662) has the molecular formula C19H22ClFO3 and a molecular weight of 352.83 g/mol. Its IUPAC name is 3-chloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-5-methylphenol.

Molecular Properties

Compound Name3-chloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-5-methylphenol
PubChem CID169008662
Molecular FormulaC19H22ClFO3
Molecular Weight352.83 g/mol
Exact Mass352.12
IUPAC Name3-chloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-5-methylphenol
SMILESCOCOc1ccc(Cc2c(C)cc(O)cc2Cl)c(F)c1C(C)C
InChIInChI=1S/C19H22ClFO3/c1-11(2)18-17(24-10-23-4)6-5-13(19(18)21)8-15-12(3)7-14(22)9-16(15)20/h5-7,9,11,22H,8,10H2,1-4H3
InChIKeyOXWPJKMLRWGFEJ-UHFFFAOYSA-N
XLogP5.19
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.83
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-5-methylphenol?
The IUPAC name of 3-chloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-5-methylphenol (CID 169008662) is 3-chloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-5-methylphenol.
What is the SMILES notation for 3-chloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-5-methylphenol?
The canonical SMILES for 3-chloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-5-methylphenol is COCOc1ccc(Cc2c(C)cc(O)cc2Cl)c(F)c1C(C)C.
What is the InChIKey of 3-chloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-5-methylphenol?
The InChIKey is OXWPJKMLRWGFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFO3/c1-11(2)18-17(24-10-23-4)6-5-13(19(18)21)8-15-12(3)7-14(22)9-16(15)20/h5-7,9,11,22H,8,10H2,1-4H3.
What are the key properties of 3-chloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-5-methylphenol?
3-chloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-5-methylphenol has a molecular weight of 352.83 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[2-fluoro-4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-5-methylphenol is sourced from PubChem (CID 169008662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).