4-[(3,4-dichlorophenoxy)methyl]-1-[[3-methoxy-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol

C27H33Cl2N3O4 — CID 132780891

IUPAC4-[(3,4-dichlorophenoxy)methyl]-1-[[3-methoxy-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol
SMILESCOc1cc(CN2CCCC(O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OCCCn1cccn1
InChIInChI=1S/C27H33Cl2N3O4/c1-34-26-17-21(5-8-25(26)35-16-4-14-32-13-3-11-30-32)19-31-12-2-9-27(33,10-15-31)20-36-22-6-7-23(28)24(29)18-22/h3,5-8,11,13,17-18,33H,2,4,9-10,12,14-16,19-20H2,1H3
InChIKeyOLXAAYWQONGBBQ-UHFFFAOYSA-N
MW534.48 g/mol
LogP5.46
Rot. Bonds11

About 4-[(3,4-dichlorophenoxy)methyl]-1-[[3-methoxy-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol

4-[(3,4-dichlorophenoxy)methyl]-1-[[3-methoxy-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol (PubChem CID 132780891) has the molecular formula C27H33Cl2N3O4 and a molecular weight of 534.48 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenoxy)methyl]-1-[[3-methoxy-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol.

Molecular Properties

Compound Name4-[(3,4-dichlorophenoxy)methyl]-1-[[3-methoxy-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol
PubChem CID132780891
Molecular FormulaC27H33Cl2N3O4
Molecular Weight534.48 g/mol
Exact Mass533.18
IUPAC Name4-[(3,4-dichlorophenoxy)methyl]-1-[[3-methoxy-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol
SMILESCOc1cc(CN2CCCC(O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OCCCn1cccn1
InChIInChI=1S/C27H33Cl2N3O4/c1-34-26-17-21(5-8-25(26)35-16-4-14-32-13-3-11-30-32)19-31-12-2-9-27(33,10-15-31)20-36-22-6-7-23(28)24(29)18-22/h3,5-8,11,13,17-18,33H,2,4,9-10,12,14-16,19-20H2,1H3
InChIKeyOLXAAYWQONGBBQ-UHFFFAOYSA-N
XLogP5.46
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.48
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-dichlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]azepan-4-ol
CID 132780746
4-[(2,4-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol
CID 132768414
3-(phenoxymethyl)-1-[[4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-3-ol
CID 132772135
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-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
CID 132768088
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-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol
CID 132779942
(4R)-1-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methoxy-4-[(4-methylphenoxy)methyl]azepane
CID 129459919
(3S,4S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidine-3,4-diol
CID 155993349
1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
CID 132767617
4-[(dimethylamino)methyl]-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol
CID 56909684
4-[(2,4-dimethylphenoxy)methyl]-1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]azepan-4-ol
CID 132768033

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenoxy)methyl]-1-[[3-methoxy-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol?
The IUPAC name of 4-[(3,4-dichlorophenoxy)methyl]-1-[[3-methoxy-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol (CID 132780891) is 4-[(3,4-dichlorophenoxy)methyl]-1-[[3-methoxy-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol.
What is the SMILES notation for 4-[(3,4-dichlorophenoxy)methyl]-1-[[3-methoxy-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol?
The canonical SMILES for 4-[(3,4-dichlorophenoxy)methyl]-1-[[3-methoxy-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol is COc1cc(CN2CCCC(O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OCCCn1cccn1.
What is the InChIKey of 4-[(3,4-dichlorophenoxy)methyl]-1-[[3-methoxy-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol?
The InChIKey is OLXAAYWQONGBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N3O4/c1-34-26-17-21(5-8-25(26)35-16-4-14-32-13-3-11-30-32)19-31-12-2-9-27(33,10-15-31)20-36-22-6-7-23(28)24(29)18-22/h3,5-8,11,13,17-18,33H,2,4,9-10,12,14-16,19-20H2,1H3.
What are the key properties of 4-[(3,4-dichlorophenoxy)methyl]-1-[[3-methoxy-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol?
4-[(3,4-dichlorophenoxy)methyl]-1-[[3-methoxy-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol has a molecular weight of 534.48 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenoxy)methyl]-1-[[3-methoxy-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol is sourced from PubChem (CID 132780891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).