8-[3-(diethoxyphosphorylmethyl)phenyl]-6-propan-2-ylquinoline

C23H28NO3P — CID 12049980

IUPAC8-[3-(diethoxyphosphorylmethyl)phenyl]-6-propan-2-ylquinoline
SMILESCCOP(=O)(Cc1cccc(-c2cc(C(C)C)cc3cccnc23)c1)OCC
InChIInChI=1S/C23H28NO3P/c1-5-26-28(25,27-6-2)16-18-9-7-10-19(13-18)22-15-21(17(3)4)14-20-11-8-12-24-23(20)22/h7-15,17H,5-6,16H2,1-4H3
InChIKeyQWBODEZTKCSWHM-UHFFFAOYSA-N
MW397.46 g/mol
LogP6.79
Rot. Bonds8

About 8-[3-(diethoxyphosphorylmethyl)phenyl]-6-propan-2-ylquinoline

8-[3-(diethoxyphosphorylmethyl)phenyl]-6-propan-2-ylquinoline (PubChem CID 12049980) has the molecular formula C23H28NO3P and a molecular weight of 397.46 g/mol. Its IUPAC name is 8-[3-(diethoxyphosphorylmethyl)phenyl]-6-propan-2-ylquinoline.

Molecular Properties

Compound Name8-[3-(diethoxyphosphorylmethyl)phenyl]-6-propan-2-ylquinoline
PubChem CID12049980
Molecular FormulaC23H28NO3P
Molecular Weight397.46 g/mol
Exact Mass397.18
IUPAC Name8-[3-(diethoxyphosphorylmethyl)phenyl]-6-propan-2-ylquinoline
SMILESCCOP(=O)(Cc1cccc(-c2cc(C(C)C)cc3cccnc23)c1)OCC
InChIInChI=1S/C23H28NO3P/c1-5-26-28(25,27-6-2)16-18-9-7-10-19(13-18)22-15-21(17(3)4)14-20-11-8-12-24-23(20)22/h7-15,17H,5-6,16H2,1-4H3
InChIKeyQWBODEZTKCSWHM-UHFFFAOYSA-N
XLogP6.79
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.46
LogP ≤ 56.79
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 8-[3-(diethoxyphosphorylmethyl)phenyl]-6-propan-2-ylquinoline?
The IUPAC name of 8-[3-(diethoxyphosphorylmethyl)phenyl]-6-propan-2-ylquinoline (CID 12049980) is 8-[3-(diethoxyphosphorylmethyl)phenyl]-6-propan-2-ylquinoline.
What is the SMILES notation for 8-[3-(diethoxyphosphorylmethyl)phenyl]-6-propan-2-ylquinoline?
The canonical SMILES for 8-[3-(diethoxyphosphorylmethyl)phenyl]-6-propan-2-ylquinoline is CCOP(=O)(Cc1cccc(-c2cc(C(C)C)cc3cccnc23)c1)OCC.
What is the InChIKey of 8-[3-(diethoxyphosphorylmethyl)phenyl]-6-propan-2-ylquinoline?
The InChIKey is QWBODEZTKCSWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28NO3P/c1-5-26-28(25,27-6-2)16-18-9-7-10-19(13-18)22-15-21(17(3)4)14-20-11-8-12-24-23(20)22/h7-15,17H,5-6,16H2,1-4H3.
What are the key properties of 8-[3-(diethoxyphosphorylmethyl)phenyl]-6-propan-2-ylquinoline?
8-[3-(diethoxyphosphorylmethyl)phenyl]-6-propan-2-ylquinoline has a molecular weight of 397.46 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(diethoxyphosphorylmethyl)phenyl]-6-propan-2-ylquinoline is sourced from PubChem (CID 12049980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).