1-(7-bromo-3-methoxynaphthalen-2-yl)-1-(4-chlorophenyl)-4-(dimethylamino)-2-phenylbutan-2-ol

C29H29BrClNO2 — CID 54670804

IUPAC1-(7-bromo-3-methoxynaphthalen-2-yl)-1-(4-chlorophenyl)-4-(dimethylamino)-2-phenylbutan-2-ol
SMILESCOc1cc2ccc(Br)cc2cc1C(c1ccc(Cl)cc1)C(O)(CCN(C)C)c1ccccc1
InChIInChI=1S/C29H29BrClNO2/c1-32(2)16-15-29(33,23-7-5-4-6-8-23)28(20-10-13-25(31)14-11-20)26-18-22-17-24(30)12-9-21(22)19-27(26)34-3/h4-14,17-19,28,33H,15-16H2,1-3H3
InChIKeyYLHPJYQPTLMCFF-UHFFFAOYSA-N
MW538.91 g/mol
LogP7.24
Rot. Bonds8

About 1-(7-bromo-3-methoxynaphthalen-2-yl)-1-(4-chlorophenyl)-4-(dimethylamino)-2-phenylbutan-2-ol

1-(7-bromo-3-methoxynaphthalen-2-yl)-1-(4-chlorophenyl)-4-(dimethylamino)-2-phenylbutan-2-ol (PubChem CID 54670804) has the molecular formula C29H29BrClNO2 and a molecular weight of 538.91 g/mol. Its IUPAC name is 1-(7-bromo-3-methoxynaphthalen-2-yl)-1-(4-chlorophenyl)-4-(dimethylamino)-2-phenylbutan-2-ol.

Molecular Properties

Compound Name1-(7-bromo-3-methoxynaphthalen-2-yl)-1-(4-chlorophenyl)-4-(dimethylamino)-2-phenylbutan-2-ol
PubChem CID54670804
Molecular FormulaC29H29BrClNO2
Molecular Weight538.91 g/mol
Exact Mass537.11
IUPAC Name1-(7-bromo-3-methoxynaphthalen-2-yl)-1-(4-chlorophenyl)-4-(dimethylamino)-2-phenylbutan-2-ol
SMILESCOc1cc2ccc(Br)cc2cc1C(c1ccc(Cl)cc1)C(O)(CCN(C)C)c1ccccc1
InChIInChI=1S/C29H29BrClNO2/c1-32(2)16-15-29(33,23-7-5-4-6-8-23)28(20-10-13-25(31)14-11-20)26-18-22-17-24(30)12-9-21(22)19-27(26)34-3/h4-14,17-19,28,33H,15-16H2,1-3H3
InChIKeyYLHPJYQPTLMCFF-UHFFFAOYSA-N
XLogP7.24
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.91
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-1-(7-bromo-3-methoxynaphthalen-2-yl)-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol
CID 166606416
(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-[7-(bromomethoxy)naphthalen-2-yl]-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol
CID 135350000
1-(4,7-dibromo-3-methoxynaphthalen-2-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 54670715
2-(1,3-benzodioxol-5-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-6-(dimethylamino)-1-phenylhexan-2-ol
CID 59200523
(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
4-(dimethylamino)-1-(2-methoxy-5-phenyl-3-pyridinyl)-1,2-diphenylbutan-2-ol;ethane
CID 144997558
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
1-(2-chloro-6-methoxythieno[2,3-b]pyridin-5-yl)-4-(dimethylamino)-2-(3-fluorophenyl)-1-phenylbutan-2-ol
CID 141430733
1-(3-bromophenyl)-6-(dimethylamino)-1-(2-methoxyquinolin-3-yl)-2-naphthalen-2-ylhexan-2-ol
CID 15947494
1-(7-bromo-2-methoxy-7H-cyclohepta[b]pyridin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol
CID 142854962

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-3-methoxynaphthalen-2-yl)-1-(4-chlorophenyl)-4-(dimethylamino)-2-phenylbutan-2-ol?
The IUPAC name of 1-(7-bromo-3-methoxynaphthalen-2-yl)-1-(4-chlorophenyl)-4-(dimethylamino)-2-phenylbutan-2-ol (CID 54670804) is 1-(7-bromo-3-methoxynaphthalen-2-yl)-1-(4-chlorophenyl)-4-(dimethylamino)-2-phenylbutan-2-ol.
What is the SMILES notation for 1-(7-bromo-3-methoxynaphthalen-2-yl)-1-(4-chlorophenyl)-4-(dimethylamino)-2-phenylbutan-2-ol?
The canonical SMILES for 1-(7-bromo-3-methoxynaphthalen-2-yl)-1-(4-chlorophenyl)-4-(dimethylamino)-2-phenylbutan-2-ol is COc1cc2ccc(Br)cc2cc1C(c1ccc(Cl)cc1)C(O)(CCN(C)C)c1ccccc1.
What is the InChIKey of 1-(7-bromo-3-methoxynaphthalen-2-yl)-1-(4-chlorophenyl)-4-(dimethylamino)-2-phenylbutan-2-ol?
The InChIKey is YLHPJYQPTLMCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrClNO2/c1-32(2)16-15-29(33,23-7-5-4-6-8-23)28(20-10-13-25(31)14-11-20)26-18-22-17-24(30)12-9-21(22)19-27(26)34-3/h4-14,17-19,28,33H,15-16H2,1-3H3.
What are the key properties of 1-(7-bromo-3-methoxynaphthalen-2-yl)-1-(4-chlorophenyl)-4-(dimethylamino)-2-phenylbutan-2-ol?
1-(7-bromo-3-methoxynaphthalen-2-yl)-1-(4-chlorophenyl)-4-(dimethylamino)-2-phenylbutan-2-ol has a molecular weight of 538.91 g/mol, XLogP of 7.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-3-methoxynaphthalen-2-yl)-1-(4-chlorophenyl)-4-(dimethylamino)-2-phenylbutan-2-ol is sourced from PubChem (CID 54670804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).