(5-bromo-2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]methanol

C24H23BrClNO2 — CID 67115847

IUPAC(5-bromo-2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]methanol
SMILESCOc1ccc(CN2CCCc3cc(C(O)c4cc(Br)ccc4Cl)ccc32)cc1
InChIInChI=1S/C24H23BrClNO2/c1-29-20-8-4-16(5-9-20)15-27-12-2-3-17-13-18(6-11-23(17)27)24(28)21-14-19(25)7-10-22(21)26/h4-11,13-14,24,28H,2-3,12,15H2,1H3
InChIKeyJETBEZFAOUBXRL-UHFFFAOYSA-N
MW472.81 g/mol
LogP6.15
Rot. Bonds5

About (5-bromo-2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]methanol

(5-bromo-2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]methanol (PubChem CID 67115847) has the molecular formula C24H23BrClNO2 and a molecular weight of 472.81 g/mol. Its IUPAC name is (5-bromo-2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]methanol.

Molecular Properties

Compound Name(5-bromo-2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]methanol
PubChem CID67115847
Molecular FormulaC24H23BrClNO2
Molecular Weight472.81 g/mol
Exact Mass471.06
IUPAC Name(5-bromo-2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]methanol
SMILESCOc1ccc(CN2CCCc3cc(C(O)c4cc(Br)ccc4Cl)ccc32)cc1
InChIInChI=1S/C24H23BrClNO2/c1-29-20-8-4-16(5-9-20)15-27-12-2-3-17-13-18(6-11-23(17)27)24(28)21-14-19(25)7-10-22(21)26/h4-11,13-14,24,28H,2-3,12,15H2,1H3
InChIKeyJETBEZFAOUBXRL-UHFFFAOYSA-N
XLogP6.15
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.81
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]methanol?
The IUPAC name of (5-bromo-2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]methanol (CID 67115847) is (5-bromo-2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]methanol.
What is the SMILES notation for (5-bromo-2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]methanol?
The canonical SMILES for (5-bromo-2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]methanol is COc1ccc(CN2CCCc3cc(C(O)c4cc(Br)ccc4Cl)ccc32)cc1.
What is the InChIKey of (5-bromo-2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]methanol?
The InChIKey is JETBEZFAOUBXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClNO2/c1-29-20-8-4-16(5-9-20)15-27-12-2-3-17-13-18(6-11-23(17)27)24(28)21-14-19(25)7-10-22(21)26/h4-11,13-14,24,28H,2-3,12,15H2,1H3.
What are the key properties of (5-bromo-2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]methanol?
(5-bromo-2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]methanol has a molecular weight of 472.81 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]methanol is sourced from PubChem (CID 67115847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).