3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-8-methylquinoline

C31H26Cl2N2O — CID 166436132

IUPAC3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-8-methylquinoline
SMILESCCCCOc1nc2c(C)cccc2cc1-c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C31H26Cl2N2O/c1-3-4-16-36-31-27(17-23-7-5-6-20(2)30(23)35-31)24-18-28(21-8-12-25(32)13-9-21)34-29(19-24)22-10-14-26(33)15-11-22/h5-15,17-19H,3-4,16H2,1-2H3
InChIKeyREOJSVDKNQAFOU-UHFFFAOYSA-N
MW513.47 g/mol
LogP9.42
Rot. Bonds7

About 3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-8-methylquinoline

3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-8-methylquinoline (PubChem CID 166436132) has the molecular formula C31H26Cl2N2O and a molecular weight of 513.47 g/mol. Its IUPAC name is 3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-8-methylquinoline.

Molecular Properties

Compound Name3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-8-methylquinoline
PubChem CID166436132
Molecular FormulaC31H26Cl2N2O
Molecular Weight513.47 g/mol
Exact Mass512.14
IUPAC Name3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-8-methylquinoline
SMILESCCCCOc1nc2c(C)cccc2cc1-c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C31H26Cl2N2O/c1-3-4-16-36-31-27(17-23-7-5-6-20(2)30(23)35-31)24-18-28(21-8-12-25(32)13-9-21)34-29(19-24)22-10-14-26(33)15-11-22/h5-15,17-19H,3-4,16H2,1-2H3
InChIKeyREOJSVDKNQAFOU-UHFFFAOYSA-N
XLogP9.42
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-8-methylquinoline?
The IUPAC name of 3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-8-methylquinoline (CID 166436132) is 3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-8-methylquinoline.
What is the SMILES notation for 3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-8-methylquinoline?
The canonical SMILES for 3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-8-methylquinoline is CCCCOc1nc2c(C)cccc2cc1-c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-8-methylquinoline?
The InChIKey is REOJSVDKNQAFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N2O/c1-3-4-16-36-31-27(17-23-7-5-6-20(2)30(23)35-31)24-18-28(21-8-12-25(32)13-9-21)34-29(19-24)22-10-14-26(33)15-11-22/h5-15,17-19H,3-4,16H2,1-2H3.
What are the key properties of 3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-8-methylquinoline?
3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-8-methylquinoline has a molecular weight of 513.47 g/mol, XLogP of 9.42, 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-chlorophenyl)-4-pyridinyl]-2-butoxy-8-methylquinoline is sourced from PubChem (CID 166436132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).