1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(diheptylamino)ethanol

C33H46ClNO2 — CID 90669405

IUPAC1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(diheptylamino)ethanol
SMILESCCCCCCCN(CCCCCCC)CC(O)c1cc(-c2ccc(Cl)cc2)cc2ccc(OC)cc12
InChIInChI=1S/C33H46ClNO2/c1-4-6-8-10-12-20-35(21-13-11-9-7-5-2)25-33(36)32-23-28(26-14-17-29(34)18-15-26)22-27-16-19-30(37-3)24-31(27)32/h14-19,22-24,33,36H,4-13,20-21,25H2,1-3H3
InChIKeyDJNRBLOHVNXOKJ-UHFFFAOYSA-N
MW524.19 g/mol
LogP9.44
Rot. Bonds17

About 1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(diheptylamino)ethanol

1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(diheptylamino)ethanol (PubChem CID 90669405) has the molecular formula C33H46ClNO2 and a molecular weight of 524.19 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(diheptylamino)ethanol.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(diheptylamino)ethanol
PubChem CID90669405
Molecular FormulaC33H46ClNO2
Molecular Weight524.19 g/mol
Exact Mass523.32
IUPAC Name1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(diheptylamino)ethanol
SMILESCCCCCCCN(CCCCCCC)CC(O)c1cc(-c2ccc(Cl)cc2)cc2ccc(OC)cc12
InChIInChI=1S/C33H46ClNO2/c1-4-6-8-10-12-20-35(21-13-11-9-7-5-2)25-33(36)32-23-28(26-14-17-29(34)18-15-26)22-27-16-19-30(37-3)24-31(27)32/h14-19,22-24,33,36H,4-13,20-21,25H2,1-3H3
InChIKeyDJNRBLOHVNXOKJ-UHFFFAOYSA-N
XLogP9.44
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.19
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(diheptylamino)ethanol 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-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(diheptylamino)ethanol?
The IUPAC name of 1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(diheptylamino)ethanol (CID 90669405) is 1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(diheptylamino)ethanol.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(diheptylamino)ethanol?
The canonical SMILES for 1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(diheptylamino)ethanol is CCCCCCCN(CCCCCCC)CC(O)c1cc(-c2ccc(Cl)cc2)cc2ccc(OC)cc12.
What is the InChIKey of 1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(diheptylamino)ethanol?
The InChIKey is DJNRBLOHVNXOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46ClNO2/c1-4-6-8-10-12-20-35(21-13-11-9-7-5-2)25-33(36)32-23-28(26-14-17-29(34)18-15-26)22-27-16-19-30(37-3)24-31(27)32/h14-19,22-24,33,36H,4-13,20-21,25H2,1-3H3.
What are the key properties of 1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(diheptylamino)ethanol?
1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(diheptylamino)ethanol has a molecular weight of 524.19 g/mol, XLogP of 9.44, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-7-methoxynaphthalen-1-yl]-2-(diheptylamino)ethanol is sourced from PubChem (CID 90669405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).