(1R)-2-bromo-1-[6,8-dichloro-2-[(R)-hydroxy(phenyl)methyl]quinolin-4-yl]ethanol

C18H14BrCl2NO2 — CID 125484545

IUPAC(1R)-2-bromo-1-[6,8-dichloro-2-[(R)-hydroxy(phenyl)methyl]quinolin-4-yl]ethanol
SMILESO[C@H](c1ccccc1)c1cc([C@@H](O)CBr)c2cc(Cl)cc(Cl)c2n1
InChIInChI=1S/C18H14BrCl2NO2/c19-9-16(23)12-8-15(18(24)10-4-2-1-3-5-10)22-17-13(12)6-11(20)7-14(17)21/h1-8,16,18,23-24H,9H2/t16-,18+/m0/s1
InChIKeyHNIKCNSFQCAGJU-FUHWJXTLSA-N
MW427.13 g/mol
LogP5.05
Rot. Bonds4

About (1R)-2-bromo-1-[6,8-dichloro-2-[(R)-hydroxy(phenyl)methyl]quinolin-4-yl]ethanol

(1R)-2-bromo-1-[6,8-dichloro-2-[(R)-hydroxy(phenyl)methyl]quinolin-4-yl]ethanol (PubChem CID 125484545) has the molecular formula C18H14BrCl2NO2 and a molecular weight of 427.13 g/mol. Its IUPAC name is (1R)-2-bromo-1-[6,8-dichloro-2-[(R)-hydroxy(phenyl)methyl]quinolin-4-yl]ethanol.

Molecular Properties

Compound Name(1R)-2-bromo-1-[6,8-dichloro-2-[(R)-hydroxy(phenyl)methyl]quinolin-4-yl]ethanol
PubChem CID125484545
Molecular FormulaC18H14BrCl2NO2
Molecular Weight427.13 g/mol
Exact Mass424.96
IUPAC Name(1R)-2-bromo-1-[6,8-dichloro-2-[(R)-hydroxy(phenyl)methyl]quinolin-4-yl]ethanol
SMILESO[C@H](c1ccccc1)c1cc([C@@H](O)CBr)c2cc(Cl)cc(Cl)c2n1
InChIInChI=1S/C18H14BrCl2NO2/c19-9-16(23)12-8-15(18(24)10-4-2-1-3-5-10)22-17-13(12)6-11(20)7-14(17)21/h1-8,16,18,23-24H,9H2/t16-,18+/m0/s1
InChIKeyHNIKCNSFQCAGJU-FUHWJXTLSA-N
XLogP5.05
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.13
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

WR 30090
CID 31755
2-(Dibutylamino)-1-[6,8-dichloro-2-(4-chlorophenyl)-4-quinolinyl]ethanol hydrochloride
CID 24200355
4-Quinolinemethanol, 6,8-dichloro-2-phenyl-alpha-2-piperidinyl-
CID 197946
(2,6-Dichlorophenyl)-quinolin-2-ylmethanol
CID 230487
2-Bromo-1-(7-chloro-8-methyl-2-phenylquinolin-4-yl)ethanol
CID 237146
2-[2,6-Dichloro-4-(2-chlorophenyl)-3-quinolyl]ethanol
CID 53319662
2-(Dibutylamino)-1-[6,8-dichloro-2-(3-iodophenyl)quinolin-4-yl]ethanol
CID 284908
[6,8-Dichloro-2-(4-chlorophenyl)quinolin-4-yl]-piperidin-2-ylmethanol
CID 408491
2-(Dibutylamino)-1-[6,8-dichloro-2-(2,6-dichlorophenyl)quinolin-4-yl]ethan-1-ol
CID 422219
1-(2-Benzyl-6,8-dichloroquinolin-4-yl)-2-(dibutylamino)ethanol
CID 423775
2-(Dibutylamino)-1-(6,8-dichloroquinolin-2-yl)ethanol
CID 423906
2-(Dibutylamino)-1-[6,8-dichloro-2-[4-(trifluoromethyl)phenyl]quinolin-4-yl]ethanol
CID 425421

Frequently Asked Questions

What is the IUPAC name of (1R)-2-bromo-1-[6,8-dichloro-2-[(R)-hydroxy(phenyl)methyl]quinolin-4-yl]ethanol?
The IUPAC name of (1R)-2-bromo-1-[6,8-dichloro-2-[(R)-hydroxy(phenyl)methyl]quinolin-4-yl]ethanol (CID 125484545) is (1R)-2-bromo-1-[6,8-dichloro-2-[(R)-hydroxy(phenyl)methyl]quinolin-4-yl]ethanol.
What is the SMILES notation for (1R)-2-bromo-1-[6,8-dichloro-2-[(R)-hydroxy(phenyl)methyl]quinolin-4-yl]ethanol?
The canonical SMILES for (1R)-2-bromo-1-[6,8-dichloro-2-[(R)-hydroxy(phenyl)methyl]quinolin-4-yl]ethanol is O[C@H](c1ccccc1)c1cc([C@@H](O)CBr)c2cc(Cl)cc(Cl)c2n1.
What is the InChIKey of (1R)-2-bromo-1-[6,8-dichloro-2-[(R)-hydroxy(phenyl)methyl]quinolin-4-yl]ethanol?
The InChIKey is HNIKCNSFQCAGJU-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H14BrCl2NO2/c19-9-16(23)12-8-15(18(24)10-4-2-1-3-5-10)22-17-13(12)6-11(20)7-14(17)21/h1-8,16,18,23-24H,9H2/t16-,18+/m0/s1.
What are the key properties of (1R)-2-bromo-1-[6,8-dichloro-2-[(R)-hydroxy(phenyl)methyl]quinolin-4-yl]ethanol?
(1R)-2-bromo-1-[6,8-dichloro-2-[(R)-hydroxy(phenyl)methyl]quinolin-4-yl]ethanol has a molecular weight of 427.13 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-bromo-1-[6,8-dichloro-2-[(R)-hydroxy(phenyl)methyl]quinolin-4-yl]ethanol is sourced from PubChem (CID 125484545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).