2-bromo-6-ethoxy-4-[3-(2-hydroxyphenyl)benzo[f]quinolin-1-yl]phenol

C27H20BrNO3 — CID 5027186

IUPAC2-bromo-6-ethoxy-4-[3-(2-hydroxyphenyl)benzo[f]quinolin-1-yl]phenol
SMILESCCOc1cc(-c2cc(-c3ccccc3O)nc3ccc4ccccc4c23)cc(Br)c1O
InChIInChI=1S/C27H20BrNO3/c1-2-32-25-14-17(13-21(28)27(25)31)20-15-23(19-9-5-6-10-24(19)30)29-22-12-11-16-7-3-4-8-18(16)26(20)22/h3-15,30-31H,2H2,1H3
InChIKeyIFVJKAUFJUWSCN-UHFFFAOYSA-N
MW486.37 g/mol
LogP7.29
Rot. Bonds4

About 2-bromo-6-ethoxy-4-[3-(2-hydroxyphenyl)benzo[f]quinolin-1-yl]phenol

2-bromo-6-ethoxy-4-[3-(2-hydroxyphenyl)benzo[f]quinolin-1-yl]phenol (PubChem CID 5027186) has the molecular formula C27H20BrNO3 and a molecular weight of 486.37 g/mol. Its IUPAC name is 2-bromo-6-ethoxy-4-[3-(2-hydroxyphenyl)benzo[f]quinolin-1-yl]phenol.

Molecular Properties

Compound Name2-bromo-6-ethoxy-4-[3-(2-hydroxyphenyl)benzo[f]quinolin-1-yl]phenol
PubChem CID5027186
Molecular FormulaC27H20BrNO3
Molecular Weight486.37 g/mol
Exact Mass485.06
IUPAC Name2-bromo-6-ethoxy-4-[3-(2-hydroxyphenyl)benzo[f]quinolin-1-yl]phenol
SMILESCCOc1cc(-c2cc(-c3ccccc3O)nc3ccc4ccccc4c23)cc(Br)c1O
InChIInChI=1S/C27H20BrNO3/c1-2-32-25-14-17(13-21(28)27(25)31)20-15-23(19-9-5-6-10-24(19)30)29-22-12-11-16-7-3-4-8-18(16)26(20)22/h3-15,30-31H,2H2,1H3
InChIKeyIFVJKAUFJUWSCN-UHFFFAOYSA-N
XLogP7.29
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.37
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-ethoxy-4-[3-(2-hydroxyphenyl)benzo[f]quinolin-1-yl]phenol?
The IUPAC name of 2-bromo-6-ethoxy-4-[3-(2-hydroxyphenyl)benzo[f]quinolin-1-yl]phenol (CID 5027186) is 2-bromo-6-ethoxy-4-[3-(2-hydroxyphenyl)benzo[f]quinolin-1-yl]phenol.
What is the SMILES notation for 2-bromo-6-ethoxy-4-[3-(2-hydroxyphenyl)benzo[f]quinolin-1-yl]phenol?
The canonical SMILES for 2-bromo-6-ethoxy-4-[3-(2-hydroxyphenyl)benzo[f]quinolin-1-yl]phenol is CCOc1cc(-c2cc(-c3ccccc3O)nc3ccc4ccccc4c23)cc(Br)c1O.
What is the InChIKey of 2-bromo-6-ethoxy-4-[3-(2-hydroxyphenyl)benzo[f]quinolin-1-yl]phenol?
The InChIKey is IFVJKAUFJUWSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrNO3/c1-2-32-25-14-17(13-21(28)27(25)31)20-15-23(19-9-5-6-10-24(19)30)29-22-12-11-16-7-3-4-8-18(16)26(20)22/h3-15,30-31H,2H2,1H3.
What are the key properties of 2-bromo-6-ethoxy-4-[3-(2-hydroxyphenyl)benzo[f]quinolin-1-yl]phenol?
2-bromo-6-ethoxy-4-[3-(2-hydroxyphenyl)benzo[f]quinolin-1-yl]phenol has a molecular weight of 486.37 g/mol, XLogP of 7.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-ethoxy-4-[3-(2-hydroxyphenyl)benzo[f]quinolin-1-yl]phenol is sourced from PubChem (CID 5027186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).