1-[7-(bromomethoxy)naphthalen-2-yl]-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol

C29H28Br2ClNO2 — CID 135350000

IUPAC1-[7-(bromomethoxy)naphthalen-2-yl]-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol
SMILESCN(C)CCC(O)(c1ccc(Br)cc1)C(c1ccc(Cl)cc1)c1ccc2ccc(OCBr)cc2c1
InChIInChI=1S/C29H28Br2ClNO2/c1-33(2)16-15-29(34,24-8-10-25(31)11-9-24)28(21-5-12-26(32)13-6-21)22-4-3-20-7-14-27(35-19-30)18-23(20)17-22/h3-14,17-18,28,34H,15-16,19H2,1-2H3
InChIKeyCXUZJXMIFJXAGE-UHFFFAOYSA-N
MW617.81 g/mol
LogP7.96
Rot. Bonds9

About 1-[7-(bromomethoxy)naphthalen-2-yl]-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol

1-[7-(bromomethoxy)naphthalen-2-yl]-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol (PubChem CID 135350000) has the molecular formula C29H28Br2ClNO2 and a molecular weight of 617.81 g/mol. Its IUPAC name is 1-[7-(bromomethoxy)naphthalen-2-yl]-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol.

Molecular Properties

Compound Name1-[7-(bromomethoxy)naphthalen-2-yl]-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol
PubChem CID135350000
Molecular FormulaC29H28Br2ClNO2
Molecular Weight617.81 g/mol
Exact Mass615.02
IUPAC Name1-[7-(bromomethoxy)naphthalen-2-yl]-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol
SMILESCN(C)CCC(O)(c1ccc(Br)cc1)C(c1ccc(Cl)cc1)c1ccc2ccc(OCBr)cc2c1
InChIInChI=1S/C29H28Br2ClNO2/c1-33(2)16-15-29(34,24-8-10-25(31)11-9-24)28(21-5-12-26(32)13-6-21)22-4-3-20-7-14-27(35-19-30)18-23(20)17-22/h3-14,17-18,28,34H,15-16,19H2,1-2H3
InChIKeyCXUZJXMIFJXAGE-UHFFFAOYSA-N
XLogP7.96
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.81
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[7-(bromomethoxy)naphthalen-2-yl]-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[7-(bromomethoxy)naphthalen-2-yl]-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol?
The IUPAC name of 1-[7-(bromomethoxy)naphthalen-2-yl]-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol (CID 135350000) is 1-[7-(bromomethoxy)naphthalen-2-yl]-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol.
What is the SMILES notation for 1-[7-(bromomethoxy)naphthalen-2-yl]-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol?
The canonical SMILES for 1-[7-(bromomethoxy)naphthalen-2-yl]-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol is CN(C)CCC(O)(c1ccc(Br)cc1)C(c1ccc(Cl)cc1)c1ccc2ccc(OCBr)cc2c1.
What is the InChIKey of 1-[7-(bromomethoxy)naphthalen-2-yl]-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol?
The InChIKey is CXUZJXMIFJXAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Br2ClNO2/c1-33(2)16-15-29(34,24-8-10-25(31)11-9-24)28(21-5-12-26(32)13-6-21)22-4-3-20-7-14-27(35-19-30)18-23(20)17-22/h3-14,17-18,28,34H,15-16,19H2,1-2H3.
What are the key properties of 1-[7-(bromomethoxy)naphthalen-2-yl]-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol?
1-[7-(bromomethoxy)naphthalen-2-yl]-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol has a molecular weight of 617.81 g/mol, XLogP of 7.96, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(bromomethoxy)naphthalen-2-yl]-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol is sourced from PubChem (CID 135350000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).