2-[2-(4-methoxyphenyl)-3-phenyl-1H-isoquinolin-1-yl]pentan-3-one

C27H27NO2 — CID 138973338

IUPAC2-[2-(4-methoxyphenyl)-3-phenyl-1H-isoquinolin-1-yl]pentan-3-one
SMILESCCC(=O)C(C)C1c2ccccc2C=C(c2ccccc2)N1c1ccc(OC)cc1
InChIInChI=1S/C27H27NO2/c1-4-26(29)19(2)27-24-13-9-8-12-21(24)18-25(20-10-6-5-7-11-20)28(27)22-14-16-23(30-3)17-15-22/h5-19,27H,4H2,1-3H3
InChIKeyXUYSZNCVNXQVHV-UHFFFAOYSA-N
MW397.52 g/mol
LogP6.37
Rot. Bonds6

About 2-[2-(4-methoxyphenyl)-3-phenyl-1H-isoquinolin-1-yl]pentan-3-one

2-[2-(4-methoxyphenyl)-3-phenyl-1H-isoquinolin-1-yl]pentan-3-one (PubChem CID 138973338) has the molecular formula C27H27NO2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-3-phenyl-1H-isoquinolin-1-yl]pentan-3-one.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-3-phenyl-1H-isoquinolin-1-yl]pentan-3-one
PubChem CID138973338
Molecular FormulaC27H27NO2
Molecular Weight397.52 g/mol
Exact Mass397.20
IUPAC Name2-[2-(4-methoxyphenyl)-3-phenyl-1H-isoquinolin-1-yl]pentan-3-one
SMILESCCC(=O)C(C)C1c2ccccc2C=C(c2ccccc2)N1c1ccc(OC)cc1
InChIInChI=1S/C27H27NO2/c1-4-26(29)19(2)27-24-13-9-8-12-21(24)18-25(20-10-6-5-7-11-20)28(27)22-14-16-23(30-3)17-15-22/h5-19,27H,4H2,1-3H3
InChIKeyXUYSZNCVNXQVHV-UHFFFAOYSA-N
XLogP6.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-3-phenyl-1H-isoquinolin-1-yl]pentan-3-one?
The IUPAC name of 2-[2-(4-methoxyphenyl)-3-phenyl-1H-isoquinolin-1-yl]pentan-3-one (CID 138973338) is 2-[2-(4-methoxyphenyl)-3-phenyl-1H-isoquinolin-1-yl]pentan-3-one.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-3-phenyl-1H-isoquinolin-1-yl]pentan-3-one?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-3-phenyl-1H-isoquinolin-1-yl]pentan-3-one is CCC(=O)C(C)C1c2ccccc2C=C(c2ccccc2)N1c1ccc(OC)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-3-phenyl-1H-isoquinolin-1-yl]pentan-3-one?
The InChIKey is XUYSZNCVNXQVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2/c1-4-26(29)19(2)27-24-13-9-8-12-21(24)18-25(20-10-6-5-7-11-20)28(27)22-14-16-23(30-3)17-15-22/h5-19,27H,4H2,1-3H3.
What are the key properties of 2-[2-(4-methoxyphenyl)-3-phenyl-1H-isoquinolin-1-yl]pentan-3-one?
2-[2-(4-methoxyphenyl)-3-phenyl-1H-isoquinolin-1-yl]pentan-3-one has a molecular weight of 397.52 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-3-phenyl-1H-isoquinolin-1-yl]pentan-3-one is sourced from PubChem (CID 138973338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).