2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)quinoline

C23H25FNO3P — CID 46897065

IUPAC2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)quinoline
SMILESCCOP(=O)(Cc1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1)OCC
InChIInChI=1S/C23H25FNO3P/c1-3-27-29(26,28-4-2)15-20-22(16-11-13-18(24)14-12-16)19-7-5-6-8-21(19)25-23(20)17-9-10-17/h5-8,11-14,17H,3-4,9-10,15H2,1-2H3
InChIKeyVXWMNVRSHCBONS-UHFFFAOYSA-N
MW413.43 g/mol
LogP6.68
Rot. Bonds8

About 2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)quinoline

2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)quinoline (PubChem CID 46897065) has the molecular formula C23H25FNO3P and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)quinoline.

Molecular Properties

Compound Name2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)quinoline
PubChem CID46897065
Molecular FormulaC23H25FNO3P
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)quinoline
SMILESCCOP(=O)(Cc1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1)OCC
InChIInChI=1S/C23H25FNO3P/c1-3-27-29(26,28-4-2)15-20-22(16-11-13-18(24)14-12-16)19-7-5-6-8-21(19)25-23(20)17-9-10-17/h5-8,11-14,17H,3-4,9-10,15H2,1-2H3
InChIKeyVXWMNVRSHCBONS-UHFFFAOYSA-N
XLogP6.68
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.43
LogP ≤ 56.68
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 2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)quinoline?
The IUPAC name of 2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)quinoline (CID 46897065) is 2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)quinoline.
What is the SMILES notation for 2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)quinoline?
The canonical SMILES for 2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)quinoline is CCOP(=O)(Cc1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1)OCC.
What is the InChIKey of 2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)quinoline?
The InChIKey is VXWMNVRSHCBONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FNO3P/c1-3-27-29(26,28-4-2)15-20-22(16-11-13-18(24)14-12-16)19-7-5-6-8-21(19)25-23(20)17-9-10-17/h5-8,11-14,17H,3-4,9-10,15H2,1-2H3.
What are the key properties of 2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)quinoline?
2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)quinoline has a molecular weight of 413.43 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)quinoline is sourced from PubChem (CID 46897065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).