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

C26H33ClFNO4 — CID 59583498

IUPAC1-[3-chloro-5-[4-(4-fluorophenyl)butyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone
SMILESCOc1c(Cl)c(C)c(C(C)=O)c(OCCN2CCOCC2)c1CCCCc1ccc(F)cc1
InChIInChI=1S/C26H33ClFNO4/c1-18-23(19(2)30)25(33-17-14-29-12-15-32-16-13-29)22(26(31-3)24(18)27)7-5-4-6-20-8-10-21(28)11-9-20/h8-11H,4-7,12-17H2,1-3H3
InChIKeyQJIUUPRZBVXFAN-UHFFFAOYSA-N
MW478.00 g/mol
LogP5.28
Rot. Bonds11

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

1-[3-chloro-5-[4-(4-fluorophenyl)butyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone (PubChem CID 59583498) has the molecular formula C26H33ClFNO4 and a molecular weight of 478.00 g/mol. Its IUPAC name is 1-[3-chloro-5-[4-(4-fluorophenyl)butyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-5-[4-(4-fluorophenyl)butyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone
PubChem CID59583498
Molecular FormulaC26H33ClFNO4
Molecular Weight478.00 g/mol
Exact Mass477.21
IUPAC Name1-[3-chloro-5-[4-(4-fluorophenyl)butyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone
SMILESCOc1c(Cl)c(C)c(C(C)=O)c(OCCN2CCOCC2)c1CCCCc1ccc(F)cc1
InChIInChI=1S/C26H33ClFNO4/c1-18-23(19(2)30)25(33-17-14-29-12-15-32-16-13-29)22(26(31-3)24(18)27)7-5-4-6-20-8-10-21(28)11-9-20/h8-11H,4-7,12-17H2,1-3H3
InChIKeyQJIUUPRZBVXFAN-UHFFFAOYSA-N
XLogP5.28
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.00
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[4-(4-fluorophenyl)butyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone?
The IUPAC name of 1-[3-chloro-5-[4-(4-fluorophenyl)butyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone (CID 59583498) is 1-[3-chloro-5-[4-(4-fluorophenyl)butyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-5-[4-(4-fluorophenyl)butyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-5-[4-(4-fluorophenyl)butyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone is COc1c(Cl)c(C)c(C(C)=O)c(OCCN2CCOCC2)c1CCCCc1ccc(F)cc1.
What is the InChIKey of 1-[3-chloro-5-[4-(4-fluorophenyl)butyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone?
The InChIKey is QJIUUPRZBVXFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFNO4/c1-18-23(19(2)30)25(33-17-14-29-12-15-32-16-13-29)22(26(31-3)24(18)27)7-5-4-6-20-8-10-21(28)11-9-20/h8-11H,4-7,12-17H2,1-3H3.
What are the key properties of 1-[3-chloro-5-[4-(4-fluorophenyl)butyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone?
1-[3-chloro-5-[4-(4-fluorophenyl)butyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone has a molecular weight of 478.00 g/mol, XLogP of 5.28, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[4-(4-fluorophenyl)butyl]-4-methoxy-2-methyl-6-(2-morpholin-4-ylethoxy)phenyl]ethanone is sourced from PubChem (CID 59583498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).