(1R,2S)-1-(7-bromo-3-methoxynaphthalen-2-yl)-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol

C29H28Br2ClNO2 — CID 166606416

IUPAC(1R,2S)-1-(7-bromo-3-methoxynaphthalen-2-yl)-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol
SMILESCOc1cc2ccc(Br)cc2cc1[C@@H](c1ccc(Cl)cc1)[C@@](O)(CCN(C)C)c1ccc(Br)cc1
InChIInChI=1S/C29H28Br2ClNO2/c1-33(2)15-14-29(34,22-7-10-23(30)11-8-22)28(19-5-12-25(32)13-6-19)26-17-21-16-24(31)9-4-20(21)18-27(26)35-3/h4-13,16-18,28,34H,14-15H2,1-3H3/t28-,29-/m1/s1
InChIKeyAYPQUDXPPIKQEM-FQLXRVMXSA-N
MW617.81 g/mol
LogP8.00
Rot. Bonds8

About (1R,2S)-1-(7-bromo-3-methoxynaphthalen-2-yl)-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol

(1R,2S)-1-(7-bromo-3-methoxynaphthalen-2-yl)-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol (PubChem CID 166606416) has the molecular formula C29H28Br2ClNO2 and a molecular weight of 617.81 g/mol. Its IUPAC name is (1R,2S)-1-(7-bromo-3-methoxynaphthalen-2-yl)-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-(7-bromo-3-methoxynaphthalen-2-yl)-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol
PubChem CID166606416
Molecular FormulaC29H28Br2ClNO2
Molecular Weight617.81 g/mol
Exact Mass615.02
IUPAC Name(1R,2S)-1-(7-bromo-3-methoxynaphthalen-2-yl)-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol
SMILESCOc1cc2ccc(Br)cc2cc1[C@@H](c1ccc(Cl)cc1)[C@@](O)(CCN(C)C)c1ccc(Br)cc1
InChIInChI=1S/C29H28Br2ClNO2/c1-33(2)15-14-29(34,22-7-10-23(30)11-8-22)28(19-5-12-25(32)13-6-19)26-17-21-16-24(31)9-4-20(21)18-27(26)35-3/h4-13,16-18,28,34H,14-15H2,1-3H3/t28-,29-/m1/s1
InChIKeyAYPQUDXPPIKQEM-FQLXRVMXSA-N
XLogP8.00
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.81
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-bromo-3-methoxynaphthalen-2-yl)-1-(4-chlorophenyl)-4-(dimethylamino)-2-phenylbutan-2-ol
CID 54670804
1-[7-(bromomethoxy)naphthalen-2-yl]-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol
CID 135350000
(1R,2S)-1-(4-chlorophenyl)-2-(2,4-difluorophenyl)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)butan-2-ol
CID 166606465
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol
CID 151186743
1-(4,7-dibromo-3-methoxynaphthalen-2-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 54670715
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-[2-(dimethylamino)-6-methoxy-4-pyridinyl]butan-2-ol
CID 155552468
1-(3-bromophenyl)-6-(dimethylamino)-1-(2-methoxyquinolin-3-yl)-2-naphthalen-2-ylhexan-2-ol
CID 15947494
2-(1,3-benzodioxol-5-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-6-(dimethylamino)-1-phenylhexan-2-ol
CID 59200523
1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol
CID 130406759
4-bromo-1-[bromo-(4-chlorophenyl)methyl]-2-methoxybenzene
CID 113296148
1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)butan-2-ol
CID 130406888
1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(3-fluoro-2-methoxy-4-pyridinyl)butan-2-ol
CID 130406950

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(7-bromo-3-methoxynaphthalen-2-yl)-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol?
The IUPAC name of (1R,2S)-1-(7-bromo-3-methoxynaphthalen-2-yl)-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol (CID 166606416) is (1R,2S)-1-(7-bromo-3-methoxynaphthalen-2-yl)-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol.
What is the SMILES notation for (1R,2S)-1-(7-bromo-3-methoxynaphthalen-2-yl)-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol?
The canonical SMILES for (1R,2S)-1-(7-bromo-3-methoxynaphthalen-2-yl)-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol is COc1cc2ccc(Br)cc2cc1[C@@H](c1ccc(Cl)cc1)[C@@](O)(CCN(C)C)c1ccc(Br)cc1.
What is the InChIKey of (1R,2S)-1-(7-bromo-3-methoxynaphthalen-2-yl)-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol?
The InChIKey is AYPQUDXPPIKQEM-FQLXRVMXSA-N. The full InChI is InChI=1S/C29H28Br2ClNO2/c1-33(2)15-14-29(34,22-7-10-23(30)11-8-22)28(19-5-12-25(32)13-6-19)26-17-21-16-24(31)9-4-20(21)18-27(26)35-3/h4-13,16-18,28,34H,14-15H2,1-3H3/t28-,29-/m1/s1.
What are the key properties of (1R,2S)-1-(7-bromo-3-methoxynaphthalen-2-yl)-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol?
(1R,2S)-1-(7-bromo-3-methoxynaphthalen-2-yl)-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol has a molecular weight of 617.81 g/mol, XLogP of 8.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(7-bromo-3-methoxynaphthalen-2-yl)-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol is sourced from PubChem (CID 166606416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).