6-[(4-acetylphenyl)methyl-[2-[2-[[4-(2,3-difluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]hexan-2-one

C36H37F2NO3 — CID 59621417

IUPAC6-[(4-acetylphenyl)methyl-[2-[2-[[4-(2,3-difluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]hexan-2-one
SMILESCC(=O)CCCCN(CCc1ccccc1OCc1ccc(-c2cccc(F)c2F)cc1)Cc1ccc(C(C)=O)cc1
InChIInChI=1S/C36H37F2NO3/c1-26(40)8-5-6-22-39(24-28-13-17-30(18-14-28)27(2)41)23-21-32-9-3-4-12-35(32)42-25-29-15-19-31(20-16-29)33-10-7-11-34(37)36(33)38/h3-4,7,9-20H,5-6,8,21-25H2,1-2H3
InChIKeyAAAMELLFPWXPQY-UHFFFAOYSA-N
MW569.69 g/mol
LogP8.22
Rot. Bonds15

About 6-[(4-acetylphenyl)methyl-[2-[2-[[4-(2,3-difluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]hexan-2-one

6-[(4-acetylphenyl)methyl-[2-[2-[[4-(2,3-difluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]hexan-2-one (PubChem CID 59621417) has the molecular formula C36H37F2NO3 and a molecular weight of 569.69 g/mol. Its IUPAC name is 6-[(4-acetylphenyl)methyl-[2-[2-[[4-(2,3-difluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]hexan-2-one.

Molecular Properties

Compound Name6-[(4-acetylphenyl)methyl-[2-[2-[[4-(2,3-difluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]hexan-2-one
PubChem CID59621417
Molecular FormulaC36H37F2NO3
Molecular Weight569.69 g/mol
Exact Mass569.27
IUPAC Name6-[(4-acetylphenyl)methyl-[2-[2-[[4-(2,3-difluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]hexan-2-one
SMILESCC(=O)CCCCN(CCc1ccccc1OCc1ccc(-c2cccc(F)c2F)cc1)Cc1ccc(C(C)=O)cc1
InChIInChI=1S/C36H37F2NO3/c1-26(40)8-5-6-22-39(24-28-13-17-30(18-14-28)27(2)41)23-21-32-9-3-4-12-35(32)42-25-29-15-19-31(20-16-29)33-10-7-11-34(37)36(33)38/h3-4,7,9-20H,5-6,8,21-25H2,1-2H3
InChIKeyAAAMELLFPWXPQY-UHFFFAOYSA-N
XLogP8.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.69
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(4-acetylphenyl)methyl-[2-[2-[[4-(2,3-difluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]hexan-2-one with MolForge

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Related Compounds

methyl 2-[4-[[5-oxohexyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]phenyl]acetate
CID 23546365
4-[[5-carboxypentyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546313
4-[[4-carboxybutyl-[2-[2-[[4-(4-propylphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546279
4-[[4-carboxybutyl-[2-[2-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546299
4-[[4-carboxybutyl-[2-[2-[[4-(5-methyl-2-pyridinyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546284
4-[[4-carboxybutyl-[2-[2-[(4-phenylsulfanylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546295
4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 72714827
methyl 4-[[2-[2-[[4-(3-chloro-4-fluorophenyl)phenyl]methoxy]phenyl]ethyl-[5-(methylaminomethoxy)-5-oxopentyl]amino]methyl]benzoate
CID 142049599
methyl 4-[[2-[2-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate
CID 142049590
4-[[4-carboxybutyl-[2-[2-[[2-chloro-4-(4-fluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 10188686
methyl 4-[[2-(2-hydroxyphenyl)ethyl-(5-oxohexyl)amino]methyl]benzoate
CID 20828025
4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid
CID 23546291

Frequently Asked Questions

What is the IUPAC name of 6-[(4-acetylphenyl)methyl-[2-[2-[[4-(2,3-difluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]hexan-2-one?
The IUPAC name of 6-[(4-acetylphenyl)methyl-[2-[2-[[4-(2,3-difluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]hexan-2-one (CID 59621417) is 6-[(4-acetylphenyl)methyl-[2-[2-[[4-(2,3-difluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]hexan-2-one.
What is the SMILES notation for 6-[(4-acetylphenyl)methyl-[2-[2-[[4-(2,3-difluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]hexan-2-one?
The canonical SMILES for 6-[(4-acetylphenyl)methyl-[2-[2-[[4-(2,3-difluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]hexan-2-one is CC(=O)CCCCN(CCc1ccccc1OCc1ccc(-c2cccc(F)c2F)cc1)Cc1ccc(C(C)=O)cc1.
What is the InChIKey of 6-[(4-acetylphenyl)methyl-[2-[2-[[4-(2,3-difluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]hexan-2-one?
The InChIKey is AAAMELLFPWXPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F2NO3/c1-26(40)8-5-6-22-39(24-28-13-17-30(18-14-28)27(2)41)23-21-32-9-3-4-12-35(32)42-25-29-15-19-31(20-16-29)33-10-7-11-34(37)36(33)38/h3-4,7,9-20H,5-6,8,21-25H2,1-2H3.
What are the key properties of 6-[(4-acetylphenyl)methyl-[2-[2-[[4-(2,3-difluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]hexan-2-one?
6-[(4-acetylphenyl)methyl-[2-[2-[[4-(2,3-difluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]hexan-2-one has a molecular weight of 569.69 g/mol, XLogP of 8.22, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-acetylphenyl)methyl-[2-[2-[[4-(2,3-difluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]hexan-2-one is sourced from PubChem (CID 59621417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).