4-[(3,4-dichlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]azepan-4-ol

C26H31Cl2N3O4 — CID 132780746

IUPAC4-[(3,4-dichlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]azepan-4-ol
SMILESCOc1ccc(CN2CCCC(O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1OCCn1ccnc1
InChIInChI=1S/C26H31Cl2N3O4/c1-33-24-6-3-20(15-25(24)34-14-13-31-12-9-29-19-31)17-30-10-2-7-26(32,8-11-30)18-35-21-4-5-22(27)23(28)16-21/h3-6,9,12,15-16,19,32H,2,7-8,10-11,13-14,17-18H2,1H3
InChIKeyLUZPFSMMTJQLEA-UHFFFAOYSA-N
MW520.46 g/mol
LogP5.07
Rot. Bonds10

About 4-[(3,4-dichlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]azepan-4-ol

4-[(3,4-dichlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]azepan-4-ol (PubChem CID 132780746) has the molecular formula C26H31Cl2N3O4 and a molecular weight of 520.46 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]azepan-4-ol.

Molecular Properties

Compound Name4-[(3,4-dichlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]azepan-4-ol
PubChem CID132780746
Molecular FormulaC26H31Cl2N3O4
Molecular Weight520.46 g/mol
Exact Mass519.17
IUPAC Name4-[(3,4-dichlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]azepan-4-ol
SMILESCOc1ccc(CN2CCCC(O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1OCCn1ccnc1
InChIInChI=1S/C26H31Cl2N3O4/c1-33-24-6-3-20(15-25(24)34-14-13-31-12-9-29-19-31)17-30-10-2-7-26(32,8-11-30)18-35-21-4-5-22(27)23(28)16-21/h3-6,9,12,15-16,19,32H,2,7-8,10-11,13-14,17-18H2,1H3
InChIKeyLUZPFSMMTJQLEA-UHFFFAOYSA-N
XLogP5.07
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(3,4-dichlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]azepan-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3,4-dichlorophenoxy)methyl]-1-[[3-methoxy-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol
CID 132780891
4-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol
CID 132779942
1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
CID 132766922
1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
CID 132768088
6-[(3,4-difluorophenoxy)methyl]-4-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-1,4-oxazepan-6-ol
CID 132780351
4-[(2-fluorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]azepan-4-ol
CID 132772516
(4R)-1-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methoxy-4-[(4-methylphenoxy)methyl]azepane
CID 129459919
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]piperidin-3-ol
CID 132768874
4-[(2,4-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol
CID 132768414
(3S,4S)-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-3-[(3,4,5-trifluorophenoxy)methyl]piperidine-3,4-diol
CID 155994151
4-[(3-chlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-methoxypiperidine
CID 129453505
3-[(2-chloro-5-methylphenoxy)methyl]-1-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]piperidin-3-ol
CID 132768866

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]azepan-4-ol?
The IUPAC name of 4-[(3,4-dichlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]azepan-4-ol (CID 132780746) is 4-[(3,4-dichlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]azepan-4-ol.
What is the SMILES notation for 4-[(3,4-dichlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]azepan-4-ol?
The canonical SMILES for 4-[(3,4-dichlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]azepan-4-ol is COc1ccc(CN2CCCC(O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1OCCn1ccnc1.
What is the InChIKey of 4-[(3,4-dichlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]azepan-4-ol?
The InChIKey is LUZPFSMMTJQLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N3O4/c1-33-24-6-3-20(15-25(24)34-14-13-31-12-9-29-19-31)17-30-10-2-7-26(32,8-11-30)18-35-21-4-5-22(27)23(28)16-21/h3-6,9,12,15-16,19,32H,2,7-8,10-11,13-14,17-18H2,1H3.
What are the key properties of 4-[(3,4-dichlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]azepan-4-ol?
4-[(3,4-dichlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]azepan-4-ol has a molecular weight of 520.46 g/mol, XLogP of 5.07, 10 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-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]azepan-4-ol is sourced from PubChem (CID 132780746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).