ethane;methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate

C20H23NO3 — CID 90740445

IUPACethane;methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate
SMILESCC.COC(=O)C1=C(O)c2ccccc2CN1c1ccccc1C
InChIInChI=1S/C18H17NO3.C2H6/c1-12-7-3-6-10-15(12)19-11-13-8-4-5-9-14(13)17(20)16(19)18(21)22-2;1-2/h3-10,20H,11H2,1-2H3;1-2H3
InChIKeyVJVWLGYLROFEEX-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.44
Rot. Bonds2

About ethane;methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate

ethane;methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate (PubChem CID 90740445) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethane;methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate
PubChem CID90740445
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Nameethane;methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate
SMILESCC.COC(=O)C1=C(O)c2ccccc2CN1c1ccccc1C
InChIInChI=1S/C18H17NO3.C2H6/c1-12-7-3-6-10-15(12)19-11-13-8-4-5-9-14(13)17(20)16(19)18(21)22-2;1-2/h3-10,20H,11H2,1-2H3;1-2H3
InChIKeyVJVWLGYLROFEEX-UHFFFAOYSA-N
XLogP4.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethane;methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate (CID 90740445) is ethane;methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethane;methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethane;methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate is CC.COC(=O)C1=C(O)c2ccccc2CN1c1ccccc1C.
What is the InChIKey of ethane;methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate?
The InChIKey is VJVWLGYLROFEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3.C2H6/c1-12-7-3-6-10-15(12)19-11-13-8-4-5-9-14(13)17(20)16(19)18(21)22-2;1-2/h3-10,20H,11H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate?
ethane;methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-hydroxy-2-(2-methylphenyl)-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 90740445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).