4-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol

C28H37N3O5 — CID 132768450

IUPAC4-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
SMILESCOc1cc(CN2CCOCC(O)(COc3ccc(C)cc3)C2)ccc1OCCCn1ccnc1C
InChIInChI=1S/C28H37N3O5/c1-22-5-8-25(9-6-22)36-21-28(32)19-30(14-16-34-20-28)18-24-7-10-26(27(17-24)33-3)35-15-4-12-31-13-11-29-23(31)2/h5-11,13,17,32H,4,12,14-16,18-21H2,1-3H3
InChIKeyZUDJGMXRMBRIJX-UHFFFAOYSA-N
MW495.62 g/mol
LogP3.62
Rot. Bonds11

About 4-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol

4-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol (PubChem CID 132768450) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is 4-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name4-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
PubChem CID132768450
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Name4-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
SMILESCOc1cc(CN2CCOCC(O)(COc3ccc(C)cc3)C2)ccc1OCCCn1ccnc1C
InChIInChI=1S/C28H37N3O5/c1-22-5-8-25(9-6-22)36-21-28(32)19-30(14-16-34-20-28)18-24-7-10-26(27(17-24)33-3)35-15-4-12-31-13-11-29-23(31)2/h5-11,13,17,32H,4,12,14-16,18-21H2,1-3H3
InChIKeyZUDJGMXRMBRIJX-UHFFFAOYSA-N
XLogP3.62
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-fluorophenoxy)methyl]-4-[[4-methoxy-3-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol
CID 132768572
4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132768790
1-[6-hydroxy-4-[[4-methoxy-3-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]ethanone
CID 132769240
4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-1,4-oxazepan-6-ol
CID 132768569
6-[(4-fluorophenoxy)methyl]-4-[[3-methoxy-4-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol
CID 132768580
4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-[(2,3,5-trimethylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132769253
3-[(2-chloro-5-methylphenoxy)methyl]-1-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]piperidin-3-ol
CID 132768866
1-[4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]ethanone
CID 132769379
6-[(3,4-difluorophenoxy)methyl]-4-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-1,4-oxazepan-6-ol
CID 132780351
1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
CID 132767617
1-[6-hydroxy-4-[[3-methoxy-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 132769397
4-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 155992483

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol?
The IUPAC name of 4-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol (CID 132768450) is 4-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 4-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 4-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol is COc1cc(CN2CCOCC(O)(COc3ccc(C)cc3)C2)ccc1OCCCn1ccnc1C.
What is the InChIKey of 4-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol?
The InChIKey is ZUDJGMXRMBRIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-22-5-8-25(9-6-22)36-21-28(32)19-30(14-16-34-20-28)18-24-7-10-26(27(17-24)33-3)35-15-4-12-31-13-11-29-23(31)2/h5-11,13,17,32H,4,12,14-16,18-21H2,1-3H3.
What are the key properties of 4-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol?
4-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol has a molecular weight of 495.62 g/mol, XLogP of 3.62, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 132768450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).