1-[3-chloro-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)-5-(4-phenylbutyl)phenyl]ethanone

C26H34ClNO4 — CID 25252687

IUPAC1-[3-chloro-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)-5-(4-phenylbutyl)phenyl]ethanone
SMILESCOc1c(Cl)c(C)c(C(C)=O)c(OCCN2CCOCC2)c1CCCCc1ccccc1
InChIInChI=1S/C26H34ClNO4/c1-19-23(20(2)29)25(32-18-15-28-13-16-31-17-14-28)22(26(30-3)24(19)27)12-8-7-11-21-9-5-4-6-10-21/h4-6,9-10H,7-8,11-18H2,1-3H3
InChIKeyDYKJLGPOKCTIFT-UHFFFAOYSA-N
MW460.01 g/mol
LogP5.14
Rot. Bonds11

About 1-[3-chloro-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)-5-(4-phenylbutyl)phenyl]ethanone

1-[3-chloro-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)-5-(4-phenylbutyl)phenyl]ethanone (PubChem CID 25252687) has the molecular formula C26H34ClNO4 and a molecular weight of 460.01 g/mol. Its IUPAC name is 1-[3-chloro-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)-5-(4-phenylbutyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)-5-(4-phenylbutyl)phenyl]ethanone
PubChem CID25252687
Molecular FormulaC26H34ClNO4
Molecular Weight460.01 g/mol
Exact Mass459.22
IUPAC Name1-[3-chloro-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)-5-(4-phenylbutyl)phenyl]ethanone
SMILESCOc1c(Cl)c(C)c(C(C)=O)c(OCCN2CCOCC2)c1CCCCc1ccccc1
InChIInChI=1S/C26H34ClNO4/c1-19-23(20(2)29)25(32-18-15-28-13-16-31-17-14-28)22(26(30-3)24(19)27)12-8-7-11-21-9-5-4-6-10-21/h4-6,9-10H,7-8,11-18H2,1-3H3
InChIKeyDYKJLGPOKCTIFT-UHFFFAOYSA-N
XLogP5.14
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.01
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-chloro-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)-5-(4-phenylbutyl)phenyl]ethanone 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-chloro-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)-5-(4-phenylbutyl)phenyl]ethanone?
The IUPAC name of 1-[3-chloro-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)-5-(4-phenylbutyl)phenyl]ethanone (CID 25252687) is 1-[3-chloro-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)-5-(4-phenylbutyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)-5-(4-phenylbutyl)phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)-5-(4-phenylbutyl)phenyl]ethanone is COc1c(Cl)c(C)c(C(C)=O)c(OCCN2CCOCC2)c1CCCCc1ccccc1.
What is the InChIKey of 1-[3-chloro-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)-5-(4-phenylbutyl)phenyl]ethanone?
The InChIKey is DYKJLGPOKCTIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClNO4/c1-19-23(20(2)29)25(32-18-15-28-13-16-31-17-14-28)22(26(30-3)24(19)27)12-8-7-11-21-9-5-4-6-10-21/h4-6,9-10H,7-8,11-18H2,1-3H3.
What are the key properties of 1-[3-chloro-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)-5-(4-phenylbutyl)phenyl]ethanone?
1-[3-chloro-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)-5-(4-phenylbutyl)phenyl]ethanone has a molecular weight of 460.01 g/mol, XLogP of 5.14, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)-5-(4-phenylbutyl)phenyl]ethanone is sourced from PubChem (CID 25252687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).