methyl 6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carboxylate

C19H20N2O3 — CID 22664964

IUPACmethyl 6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc(C(O)(c3cnc[nH]3)C(C)C)ccc2c1
InChIInChI=1S/C19H20N2O3/c1-12(2)19(23,17-10-20-11-21-17)16-7-6-13-8-15(18(22)24-3)5-4-14(13)9-16/h4-12,23H,1-3H3,(H,20,21)
InChIKeyRRHVEQWMOKQMRJ-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.24
Rot. Bonds4

About methyl 6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carboxylate

methyl 6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carboxylate (PubChem CID 22664964) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl 6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carboxylate
PubChem CID22664964
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Namemethyl 6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc(C(O)(c3cnc[nH]3)C(C)C)ccc2c1
InChIInChI=1S/C19H20N2O3/c1-12(2)19(23,17-10-20-11-21-17)16-7-6-13-8-15(18(22)24-3)5-4-14(13)9-16/h4-12,23H,1-3H3,(H,20,21)
InChIKeyRRHVEQWMOKQMRJ-UHFFFAOYSA-N
XLogP3.24
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carboxylate?
The IUPAC name of methyl 6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carboxylate (CID 22664964) is methyl 6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carboxylate?
The canonical SMILES for methyl 6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carboxylate is COC(=O)c1ccc2cc(C(O)(c3cnc[nH]3)C(C)C)ccc2c1.
What is the InChIKey of methyl 6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carboxylate?
The InChIKey is RRHVEQWMOKQMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-12(2)19(23,17-10-20-11-21-17)16-7-6-13-8-15(18(22)24-3)5-4-14(13)9-16/h4-12,23H,1-3H3,(H,20,21).
What are the key properties of methyl 6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carboxylate?
methyl 6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carboxylate is sourced from PubChem (CID 22664964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).