3-(4-bromophenyl)-8-(4-isocyanophenyl)-4-methoxyquinoline

C23H15BrN2O — CID 140791764

IUPAC3-(4-bromophenyl)-8-(4-isocyanophenyl)-4-methoxyquinoline
SMILES[C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(Br)cc4)cnc23)cc1
InChIInChI=1S/C23H15BrN2O/c1-25-18-12-8-15(9-13-18)19-4-3-5-20-22(19)26-14-21(23(20)27-2)16-6-10-17(24)11-7-16/h3-14H,2H3
InChIKeyBIYOEQLBOHPUSZ-UHFFFAOYSA-N
MW415.29 g/mol
LogP6.89
Rot. Bonds3

About 3-(4-bromophenyl)-8-(4-isocyanophenyl)-4-methoxyquinoline

3-(4-bromophenyl)-8-(4-isocyanophenyl)-4-methoxyquinoline (PubChem CID 140791764) has the molecular formula C23H15BrN2O and a molecular weight of 415.29 g/mol. Its IUPAC name is 3-(4-bromophenyl)-8-(4-isocyanophenyl)-4-methoxyquinoline.

Molecular Properties

Compound Name3-(4-bromophenyl)-8-(4-isocyanophenyl)-4-methoxyquinoline
PubChem CID140791764
Molecular FormulaC23H15BrN2O
Molecular Weight415.29 g/mol
Exact Mass414.04
IUPAC Name3-(4-bromophenyl)-8-(4-isocyanophenyl)-4-methoxyquinoline
SMILES[C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(Br)cc4)cnc23)cc1
InChIInChI=1S/C23H15BrN2O/c1-25-18-12-8-15(9-13-18)19-4-3-5-20-22(19)26-14-21(23(20)27-2)16-6-10-17(24)11-7-16/h3-14H,2H3
InChIKeyBIYOEQLBOHPUSZ-UHFFFAOYSA-N
XLogP6.89
TPSA26.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.29
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-8-(4-isocyanophenyl)-4-methoxyquinoline?
The IUPAC name of 3-(4-bromophenyl)-8-(4-isocyanophenyl)-4-methoxyquinoline (CID 140791764) is 3-(4-bromophenyl)-8-(4-isocyanophenyl)-4-methoxyquinoline.
What is the SMILES notation for 3-(4-bromophenyl)-8-(4-isocyanophenyl)-4-methoxyquinoline?
The canonical SMILES for 3-(4-bromophenyl)-8-(4-isocyanophenyl)-4-methoxyquinoline is [C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(Br)cc4)cnc23)cc1.
What is the InChIKey of 3-(4-bromophenyl)-8-(4-isocyanophenyl)-4-methoxyquinoline?
The InChIKey is BIYOEQLBOHPUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN2O/c1-25-18-12-8-15(9-13-18)19-4-3-5-20-22(19)26-14-21(23(20)27-2)16-6-10-17(24)11-7-16/h3-14H,2H3.
What are the key properties of 3-(4-bromophenyl)-8-(4-isocyanophenyl)-4-methoxyquinoline?
3-(4-bromophenyl)-8-(4-isocyanophenyl)-4-methoxyquinoline has a molecular weight of 415.29 g/mol, XLogP of 6.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-8-(4-isocyanophenyl)-4-methoxyquinoline is sourced from PubChem (CID 140791764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).