3-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-butoxy-7-chloroquinoline

C30H23ClF2N2O — CID 166436226

IUPAC3-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-butoxy-7-chloroquinoline
SMILESCCCCOc1nc2cc(Cl)ccc2cc1-c1cc(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)c1
InChIInChI=1S/C30H23ClF2N2O/c1-2-3-14-36-30-26(15-21-4-9-23(31)18-29(21)35-30)22-16-27(19-5-10-24(32)11-6-19)34-28(17-22)20-7-12-25(33)13-8-20/h4-13,15-18H,2-3,14H2,1H3
InChIKeyBMIUFVYFFRPTMJ-UHFFFAOYSA-N
MW500.98 g/mol
LogP8.74
Rot. Bonds7

About 3-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-butoxy-7-chloroquinoline

3-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-butoxy-7-chloroquinoline (PubChem CID 166436226) has the molecular formula C30H23ClF2N2O and a molecular weight of 500.98 g/mol. Its IUPAC name is 3-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-butoxy-7-chloroquinoline.

Molecular Properties

Compound Name3-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-butoxy-7-chloroquinoline
PubChem CID166436226
Molecular FormulaC30H23ClF2N2O
Molecular Weight500.98 g/mol
Exact Mass500.15
IUPAC Name3-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-butoxy-7-chloroquinoline
SMILESCCCCOc1nc2cc(Cl)ccc2cc1-c1cc(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)c1
InChIInChI=1S/C30H23ClF2N2O/c1-2-3-14-36-30-26(15-21-4-9-23(31)18-29(21)35-30)22-16-27(19-5-10-24(32)11-6-19)34-28(17-22)20-7-12-25(33)13-8-20/h4-13,15-18H,2-3,14H2,1H3
InChIKeyBMIUFVYFFRPTMJ-UHFFFAOYSA-N
XLogP8.74
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.98
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-butoxy-7-chloroquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-butoxy-7-chloroquinoline?
The IUPAC name of 3-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-butoxy-7-chloroquinoline (CID 166436226) is 3-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-butoxy-7-chloroquinoline.
What is the SMILES notation for 3-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-butoxy-7-chloroquinoline?
The canonical SMILES for 3-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-butoxy-7-chloroquinoline is CCCCOc1nc2cc(Cl)ccc2cc1-c1cc(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)c1.
What is the InChIKey of 3-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-butoxy-7-chloroquinoline?
The InChIKey is BMIUFVYFFRPTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF2N2O/c1-2-3-14-36-30-26(15-21-4-9-23(31)18-29(21)35-30)22-16-27(19-5-10-24(32)11-6-19)34-28(17-22)20-7-12-25(33)13-8-20/h4-13,15-18H,2-3,14H2,1H3.
What are the key properties of 3-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-butoxy-7-chloroquinoline?
3-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-butoxy-7-chloroquinoline has a molecular weight of 500.98 g/mol, XLogP of 8.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-butoxy-7-chloroquinoline is sourced from PubChem (CID 166436226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).