4-bromo-5-chloro-3-[3-(5-chloro-8-methoxy-4-phenylquinolin-6-yl)propyl]-8-methoxyquinoline

C29H23BrCl2N2O2 — CID 167216596

IUPAC4-bromo-5-chloro-3-[3-(5-chloro-8-methoxy-4-phenylquinolin-6-yl)propyl]-8-methoxyquinoline
SMILESCOc1cc(CCCc2cnc3c(OC)ccc(Cl)c3c2Br)c(Cl)c2c(-c3ccccc3)ccnc12
InChIInChI=1S/C29H23BrCl2N2O2/c1-35-22-12-11-21(31)25-26(30)19(16-34-28(22)25)10-6-9-18-15-23(36-2)29-24(27(18)32)20(13-14-33-29)17-7-4-3-5-8-17/h3-5,7-8,11-16H,6,9-10H2,1-2H3
InChIKeyAJJXPINSQSJNEI-UHFFFAOYSA-N
MW582.33 g/mol
LogP8.71
Rot. Bonds7

About 4-bromo-5-chloro-3-[3-(5-chloro-8-methoxy-4-phenylquinolin-6-yl)propyl]-8-methoxyquinoline

4-bromo-5-chloro-3-[3-(5-chloro-8-methoxy-4-phenylquinolin-6-yl)propyl]-8-methoxyquinoline (PubChem CID 167216596) has the molecular formula C29H23BrCl2N2O2 and a molecular weight of 582.33 g/mol. Its IUPAC name is 4-bromo-5-chloro-3-[3-(5-chloro-8-methoxy-4-phenylquinolin-6-yl)propyl]-8-methoxyquinoline.

Molecular Properties

Compound Name4-bromo-5-chloro-3-[3-(5-chloro-8-methoxy-4-phenylquinolin-6-yl)propyl]-8-methoxyquinoline
PubChem CID167216596
Molecular FormulaC29H23BrCl2N2O2
Molecular Weight582.33 g/mol
Exact Mass580.03
IUPAC Name4-bromo-5-chloro-3-[3-(5-chloro-8-methoxy-4-phenylquinolin-6-yl)propyl]-8-methoxyquinoline
SMILESCOc1cc(CCCc2cnc3c(OC)ccc(Cl)c3c2Br)c(Cl)c2c(-c3ccccc3)ccnc12
InChIInChI=1S/C29H23BrCl2N2O2/c1-35-22-12-11-21(31)25-26(30)19(16-34-28(22)25)10-6-9-18-15-23(36-2)29-24(27(18)32)20(13-14-33-29)17-7-4-3-5-8-17/h3-5,7-8,11-16H,6,9-10H2,1-2H3
InChIKeyAJJXPINSQSJNEI-UHFFFAOYSA-N
XLogP8.71
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.33
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-chloro-3-[3-(5-chloro-8-methoxy-4-phenylquinolin-6-yl)propyl]-8-methoxyquinoline?
The IUPAC name of 4-bromo-5-chloro-3-[3-(5-chloro-8-methoxy-4-phenylquinolin-6-yl)propyl]-8-methoxyquinoline (CID 167216596) is 4-bromo-5-chloro-3-[3-(5-chloro-8-methoxy-4-phenylquinolin-6-yl)propyl]-8-methoxyquinoline.
What is the SMILES notation for 4-bromo-5-chloro-3-[3-(5-chloro-8-methoxy-4-phenylquinolin-6-yl)propyl]-8-methoxyquinoline?
The canonical SMILES for 4-bromo-5-chloro-3-[3-(5-chloro-8-methoxy-4-phenylquinolin-6-yl)propyl]-8-methoxyquinoline is COc1cc(CCCc2cnc3c(OC)ccc(Cl)c3c2Br)c(Cl)c2c(-c3ccccc3)ccnc12.
What is the InChIKey of 4-bromo-5-chloro-3-[3-(5-chloro-8-methoxy-4-phenylquinolin-6-yl)propyl]-8-methoxyquinoline?
The InChIKey is AJJXPINSQSJNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrCl2N2O2/c1-35-22-12-11-21(31)25-26(30)19(16-34-28(22)25)10-6-9-18-15-23(36-2)29-24(27(18)32)20(13-14-33-29)17-7-4-3-5-8-17/h3-5,7-8,11-16H,6,9-10H2,1-2H3.
What are the key properties of 4-bromo-5-chloro-3-[3-(5-chloro-8-methoxy-4-phenylquinolin-6-yl)propyl]-8-methoxyquinoline?
4-bromo-5-chloro-3-[3-(5-chloro-8-methoxy-4-phenylquinolin-6-yl)propyl]-8-methoxyquinoline has a molecular weight of 582.33 g/mol, XLogP of 8.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-chloro-3-[3-(5-chloro-8-methoxy-4-phenylquinolin-6-yl)propyl]-8-methoxyquinoline is sourced from PubChem (CID 167216596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).