1-bis(4-methoxyphenyl)phosphorylisoquinoline

C23H20NO3P — CID 155666541

IUPAC1-bis(4-methoxyphenyl)phosphorylisoquinoline
SMILESCOc1ccc(P(=O)(c2ccc(OC)cc2)c2nccc3ccccc23)cc1
InChIInChI=1S/C23H20NO3P/c1-26-18-7-11-20(12-8-18)28(25,21-13-9-19(27-2)10-14-21)23-22-6-4-3-5-17(22)15-16-24-23/h3-16H,1-2H3
InChIKeyPYXQJGQSKYIFPU-UHFFFAOYSA-N
MW389.39 g/mol
LogP3.89
Rot. Bonds5

About 1-bis(4-methoxyphenyl)phosphorylisoquinoline

1-bis(4-methoxyphenyl)phosphorylisoquinoline (PubChem CID 155666541) has the molecular formula C23H20NO3P and a molecular weight of 389.39 g/mol. Its IUPAC name is 1-bis(4-methoxyphenyl)phosphorylisoquinoline.

Molecular Properties

Compound Name1-bis(4-methoxyphenyl)phosphorylisoquinoline
PubChem CID155666541
Molecular FormulaC23H20NO3P
Molecular Weight389.39 g/mol
Exact Mass389.12
IUPAC Name1-bis(4-methoxyphenyl)phosphorylisoquinoline
SMILESCOc1ccc(P(=O)(c2ccc(OC)cc2)c2nccc3ccccc23)cc1
InChIInChI=1S/C23H20NO3P/c1-26-18-7-11-20(12-8-18)28(25,21-13-9-19(27-2)10-14-21)23-22-6-4-3-5-17(22)15-16-24-23/h3-16H,1-2H3
InChIKeyPYXQJGQSKYIFPU-UHFFFAOYSA-N
XLogP3.89
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bis(4-methoxyphenyl)phosphorylisoquinoline?
The IUPAC name of 1-bis(4-methoxyphenyl)phosphorylisoquinoline (CID 155666541) is 1-bis(4-methoxyphenyl)phosphorylisoquinoline.
What is the SMILES notation for 1-bis(4-methoxyphenyl)phosphorylisoquinoline?
The canonical SMILES for 1-bis(4-methoxyphenyl)phosphorylisoquinoline is COc1ccc(P(=O)(c2ccc(OC)cc2)c2nccc3ccccc23)cc1.
What is the InChIKey of 1-bis(4-methoxyphenyl)phosphorylisoquinoline?
The InChIKey is PYXQJGQSKYIFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20NO3P/c1-26-18-7-11-20(12-8-18)28(25,21-13-9-19(27-2)10-14-21)23-22-6-4-3-5-17(22)15-16-24-23/h3-16H,1-2H3.
What are the key properties of 1-bis(4-methoxyphenyl)phosphorylisoquinoline?
1-bis(4-methoxyphenyl)phosphorylisoquinoline has a molecular weight of 389.39 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bis(4-methoxyphenyl)phosphorylisoquinoline is sourced from PubChem (CID 155666541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).