[6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-4-yl]-(2,6-dihydroxyphenyl)methanone

C19H19Cl2NO4 — CID 143322554

IUPAC[6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-4-yl]-(2,6-dihydroxyphenyl)methanone
SMILESO=C(c1c(O)cccc1O)N1CCOCC(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C19H19Cl2NO4/c20-14-5-4-12(9-15(14)21)8-13-10-22(6-7-26-11-13)19(25)18-16(23)2-1-3-17(18)24/h1-5,9,13,23-24H,6-8,10-11H2
InChIKeyIGXGLVCYKHIBMX-UHFFFAOYSA-N
MW396.27 g/mol
LogP3.74
Rot. Bonds3

About [6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-4-yl]-(2,6-dihydroxyphenyl)methanone

[6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-4-yl]-(2,6-dihydroxyphenyl)methanone (PubChem CID 143322554) has the molecular formula C19H19Cl2NO4 and a molecular weight of 396.27 g/mol. Its IUPAC name is [6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-4-yl]-(2,6-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name[6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-4-yl]-(2,6-dihydroxyphenyl)methanone
PubChem CID143322554
Molecular FormulaC19H19Cl2NO4
Molecular Weight396.27 g/mol
Exact Mass395.07
IUPAC Name[6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-4-yl]-(2,6-dihydroxyphenyl)methanone
SMILESO=C(c1c(O)cccc1O)N1CCOCC(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C19H19Cl2NO4/c20-14-5-4-12(9-15(14)21)8-13-10-22(6-7-26-11-13)19(25)18-16(23)2-1-3-17(18)24/h1-5,9,13,23-24H,6-8,10-11H2
InChIKeyIGXGLVCYKHIBMX-UHFFFAOYSA-N
XLogP3.74
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-4-yl]-(2,6-dihydroxyphenyl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-4-yl]-(2,6-dihydroxyphenyl)methanone?
The IUPAC name of [6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-4-yl]-(2,6-dihydroxyphenyl)methanone (CID 143322554) is [6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-4-yl]-(2,6-dihydroxyphenyl)methanone.
What is the SMILES notation for [6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-4-yl]-(2,6-dihydroxyphenyl)methanone?
The canonical SMILES for [6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-4-yl]-(2,6-dihydroxyphenyl)methanone is O=C(c1c(O)cccc1O)N1CCOCC(Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of [6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-4-yl]-(2,6-dihydroxyphenyl)methanone?
The InChIKey is IGXGLVCYKHIBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO4/c20-14-5-4-12(9-15(14)21)8-13-10-22(6-7-26-11-13)19(25)18-16(23)2-1-3-17(18)24/h1-5,9,13,23-24H,6-8,10-11H2.
What are the key properties of [6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-4-yl]-(2,6-dihydroxyphenyl)methanone?
[6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-4-yl]-(2,6-dihydroxyphenyl)methanone has a molecular weight of 396.27 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-4-yl]-(2,6-dihydroxyphenyl)methanone is sourced from PubChem (CID 143322554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).