6-[(4-chlorophenoxy)methyl]-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-oxazepan-6-ol

C24H28ClN3O4 — CID 132779656

IUPAC6-[(4-chlorophenoxy)methyl]-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-oxazepan-6-ol
SMILESCn1ccnc1COc1ccc(CN2CCOCC(O)(COc3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C24H28ClN3O4/c1-27-11-10-26-23(27)15-31-21-6-2-19(3-7-21)14-28-12-13-30-17-24(29,16-28)18-32-22-8-4-20(25)5-9-22/h2-11,29H,12-18H2,1H3
InChIKeyMNXVOBBVGMUFDV-UHFFFAOYSA-N
MW457.96 g/mol
LogP3.29
Rot. Bonds8

About 6-[(4-chlorophenoxy)methyl]-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-oxazepan-6-ol

6-[(4-chlorophenoxy)methyl]-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-oxazepan-6-ol (PubChem CID 132779656) has the molecular formula C24H28ClN3O4 and a molecular weight of 457.96 g/mol. Its IUPAC name is 6-[(4-chlorophenoxy)methyl]-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name6-[(4-chlorophenoxy)methyl]-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-oxazepan-6-ol
PubChem CID132779656
Molecular FormulaC24H28ClN3O4
Molecular Weight457.96 g/mol
Exact Mass457.18
IUPAC Name6-[(4-chlorophenoxy)methyl]-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-oxazepan-6-ol
SMILESCn1ccnc1COc1ccc(CN2CCOCC(O)(COc3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C24H28ClN3O4/c1-27-11-10-26-23(27)15-31-21-6-2-19(3-7-21)14-28-12-13-30-17-24(29,16-28)18-32-22-8-4-20(25)5-9-22/h2-11,29H,12-18H2,1H3
InChIKeyMNXVOBBVGMUFDV-UHFFFAOYSA-N
XLogP3.29
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(4-chlorophenoxy)methyl]-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-oxazepan-6-ol with MolForge

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Related Compounds

6-[(4-chlorophenoxy)methyl]-4-[[3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]-1,4-oxazepan-6-ol
CID 132773420
6-[(4-fluorophenoxy)methyl]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1,4-oxazepan-6-ol
CID 132773107
1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 155992216
4-[(2-methylpyrimidin-5-yl)methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol
CID 132764150
1-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]piperidin-4-ol
CID 60523622
6-[(4-chlorophenoxy)methyl]-4-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol
CID 132768621
4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-1,4-oxazepan-6-ol
CID 132768569
4-[(2-methoxypyrimidin-5-yl)methyl]-6-(phenoxymethyl)-1,4-oxazepan-6-ol
CID 132777297
4-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132768450
6-[(3-chlorophenoxy)methyl]-4-[[3-(2-pyrazol-1-ylethoxy)phenyl]methyl]-1,4-oxazepan-6-ol
CID 132773020
4-(2-hydroxyethyl)-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132775657
4-[4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]piperazin-1-yl]phenol
CID 86998725

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenoxy)methyl]-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-oxazepan-6-ol?
The IUPAC name of 6-[(4-chlorophenoxy)methyl]-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-oxazepan-6-ol (CID 132779656) is 6-[(4-chlorophenoxy)methyl]-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 6-[(4-chlorophenoxy)methyl]-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 6-[(4-chlorophenoxy)methyl]-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-oxazepan-6-ol is Cn1ccnc1COc1ccc(CN2CCOCC(O)(COc3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 6-[(4-chlorophenoxy)methyl]-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-oxazepan-6-ol?
The InChIKey is MNXVOBBVGMUFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4/c1-27-11-10-26-23(27)15-31-21-6-2-19(3-7-21)14-28-12-13-30-17-24(29,16-28)18-32-22-8-4-20(25)5-9-22/h2-11,29H,12-18H2,1H3.
What are the key properties of 6-[(4-chlorophenoxy)methyl]-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-oxazepan-6-ol?
6-[(4-chlorophenoxy)methyl]-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-oxazepan-6-ol has a molecular weight of 457.96 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenoxy)methyl]-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 132779656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).