3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-2-chloroquinoline

C28H20BrClN2O2 — CID 177016672

IUPAC3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-2-chloroquinoline
SMILESClc1nc2ccc(Br)cc2cc1-c1ccc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C28H20BrClN2O2/c29-22-11-13-25-21(15-22)16-24(27(30)31-25)23-12-14-26(33-17-19-7-3-1-4-8-19)32-28(23)34-18-20-9-5-2-6-10-20/h1-16H,17-18H2
InChIKeyUAZCJFZSIVYHJQ-UHFFFAOYSA-N
MW531.84 g/mol
LogP7.87
Rot. Bonds7

About 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-2-chloroquinoline

3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-2-chloroquinoline (PubChem CID 177016672) has the molecular formula C28H20BrClN2O2 and a molecular weight of 531.84 g/mol. Its IUPAC name is 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-2-chloroquinoline.

Molecular Properties

Compound Name3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-2-chloroquinoline
PubChem CID177016672
Molecular FormulaC28H20BrClN2O2
Molecular Weight531.84 g/mol
Exact Mass530.04
IUPAC Name3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-2-chloroquinoline
SMILESClc1nc2ccc(Br)cc2cc1-c1ccc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C28H20BrClN2O2/c29-22-11-13-25-21(15-22)16-24(27(30)31-25)23-12-14-26(33-17-19-7-3-1-4-8-19)32-28(23)34-18-20-9-5-2-6-10-20/h1-16H,17-18H2
InChIKeyUAZCJFZSIVYHJQ-UHFFFAOYSA-N
XLogP7.87
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.84
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-2-chloroquinoline?
The IUPAC name of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-2-chloroquinoline (CID 177016672) is 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-2-chloroquinoline.
What is the SMILES notation for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-2-chloroquinoline?
The canonical SMILES for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-2-chloroquinoline is Clc1nc2ccc(Br)cc2cc1-c1ccc(OCc2ccccc2)nc1OCc1ccccc1.
What is the InChIKey of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-2-chloroquinoline?
The InChIKey is UAZCJFZSIVYHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrClN2O2/c29-22-11-13-25-21(15-22)16-24(27(30)31-25)23-12-14-26(33-17-19-7-3-1-4-8-19)32-28(23)34-18-20-9-5-2-6-10-20/h1-16H,17-18H2.
What are the key properties of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-2-chloroquinoline?
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-2-chloroquinoline has a molecular weight of 531.84 g/mol, XLogP of 7.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-2-chloroquinoline is sourced from PubChem (CID 177016672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).