[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)oxy]phenyl]-phenylmethanone;oxalic acid

C25H23NO6 — CID 13117094

IUPAC[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)oxy]phenyl]-phenylmethanone;oxalic acid
SMILESCN1Cc2ccccc2C(Oc2ccc(C(=O)c3ccccc3)cc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C23H21NO2.C2H2O4/c1-24-15-19-9-5-6-10-21(19)22(16-24)26-20-13-11-18(12-14-20)23(25)17-7-3-2-4-8-17;3-1(4)2(5)6/h2-14,22H,15-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyJBXAINNBSBGEII-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.64
Rot. Bonds4

About [4-[(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)oxy]phenyl]-phenylmethanone;oxalic acid

[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)oxy]phenyl]-phenylmethanone;oxalic acid (PubChem CID 13117094) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is [4-[(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)oxy]phenyl]-phenylmethanone;oxalic acid.

Molecular Properties

Compound Name[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)oxy]phenyl]-phenylmethanone;oxalic acid
PubChem CID13117094
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Name[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)oxy]phenyl]-phenylmethanone;oxalic acid
SMILESCN1Cc2ccccc2C(Oc2ccc(C(=O)c3ccccc3)cc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C23H21NO2.C2H2O4/c1-24-15-19-9-5-6-10-21(19)22(16-24)26-20-13-11-18(12-14-20)23(25)17-7-3-2-4-8-17;3-1(4)2(5)6/h2-14,22H,15-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyJBXAINNBSBGEII-UHFFFAOYSA-N
XLogP3.64
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)oxy]phenyl]-phenylmethanone;oxalic acid?
The IUPAC name of [4-[(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)oxy]phenyl]-phenylmethanone;oxalic acid (CID 13117094) is [4-[(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)oxy]phenyl]-phenylmethanone;oxalic acid.
What is the SMILES notation for [4-[(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)oxy]phenyl]-phenylmethanone;oxalic acid?
The canonical SMILES for [4-[(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)oxy]phenyl]-phenylmethanone;oxalic acid is CN1Cc2ccccc2C(Oc2ccc(C(=O)c3ccccc3)cc2)C1.O=C(O)C(=O)O.
What is the InChIKey of [4-[(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)oxy]phenyl]-phenylmethanone;oxalic acid?
The InChIKey is JBXAINNBSBGEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2.C2H2O4/c1-24-15-19-9-5-6-10-21(19)22(16-24)26-20-13-11-18(12-14-20)23(25)17-7-3-2-4-8-17;3-1(4)2(5)6/h2-14,22H,15-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [4-[(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)oxy]phenyl]-phenylmethanone;oxalic acid?
[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)oxy]phenyl]-phenylmethanone;oxalic acid has a molecular weight of 433.46 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)oxy]phenyl]-phenylmethanone;oxalic acid is sourced from PubChem (CID 13117094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).