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

C31H26Cl2N2O2 — CID 166436121

IUPAC3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-6-methoxyquinoline
SMILESCCCCOc1nc2ccc(OC)cc2cc1-c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C31H26Cl2N2O2/c1-3-4-15-37-31-27(17-23-16-26(36-2)13-14-28(23)35-31)22-18-29(20-5-9-24(32)10-6-20)34-30(19-22)21-7-11-25(33)12-8-21/h5-14,16-19H,3-4,15H2,1-2H3
InChIKeyICJPYSRGMKYAIJ-UHFFFAOYSA-N
MW529.47 g/mol
LogP9.13
Rot. Bonds8

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

3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-6-methoxyquinoline (PubChem CID 166436121) has the molecular formula C31H26Cl2N2O2 and a molecular weight of 529.47 g/mol. Its IUPAC name is 3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-6-methoxyquinoline.

Molecular Properties

Compound Name3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-6-methoxyquinoline
PubChem CID166436121
Molecular FormulaC31H26Cl2N2O2
Molecular Weight529.47 g/mol
Exact Mass528.14
IUPAC Name3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-6-methoxyquinoline
SMILESCCCCOc1nc2ccc(OC)cc2cc1-c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C31H26Cl2N2O2/c1-3-4-15-37-31-27(17-23-16-26(36-2)13-14-28(23)35-31)22-18-29(20-5-9-24(32)10-6-20)34-30(19-22)21-7-11-25(33)12-8-21/h5-14,16-19H,3-4,15H2,1-2H3
InChIKeyICJPYSRGMKYAIJ-UHFFFAOYSA-N
XLogP9.13
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.47
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-8-methylquinoline
CID 166436132
6-methoxy-2-(4-propoxyphenyl)quinoline
CID 102441525
4-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)quinoline
CID 11100859
6-methoxy-2-(6-octoxynaphthalen-2-yl)quinoline
CID 122228076
4-butoxy-7-chloro-2-methoxyacridine
CID 154203361
6-chloro-2-(4-chlorophenyl)-4-(4-methoxyphenyl)quinoline
CID 12026464
3-(2-ethoxy-6-methoxyquinolin-3-yl)-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 3549923
5-butyl-3-(2,6-dimethoxyquinolin-3-yl)-1,2,4-oxadiazole
CID 4272238
1-(2-chloro-6-methoxyquinolin-3-yl)pentan-1-ol
CID 132776082
2-(4-chlorophenyl)-6-methoxynaphthalene
CID 45156517
2-chloro-6-methoxy-3-propylquinoline
CID 63231530
4-(4-butoxyphenyl)-2,6-dipyridin-4-ylpyridine
CID 139195352

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-6-methoxyquinoline?
The IUPAC name of 3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-6-methoxyquinoline (CID 166436121) is 3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-6-methoxyquinoline.
What is the SMILES notation for 3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-6-methoxyquinoline?
The canonical SMILES for 3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-6-methoxyquinoline is CCCCOc1nc2ccc(OC)cc2cc1-c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-6-methoxyquinoline?
The InChIKey is ICJPYSRGMKYAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N2O2/c1-3-4-15-37-31-27(17-23-16-26(36-2)13-14-28(23)35-31)22-18-29(20-5-9-24(32)10-6-20)34-30(19-22)21-7-11-25(33)12-8-21/h5-14,16-19H,3-4,15H2,1-2H3.
What are the key properties of 3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-6-methoxyquinoline?
3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-6-methoxyquinoline has a molecular weight of 529.47 g/mol, XLogP of 9.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-butoxy-6-methoxyquinoline is sourced from PubChem (CID 166436121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).