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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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).