2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol

C26H28ClNO6 — CID 164619518

IUPAC2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESCOc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CNC(CO)(CO)CO
InChIInChI=1S/C26H28ClNO6/c1-32-23-11-17(5-6-19(23)13-28-26(14-29,15-30)16-31)20-3-2-4-21(25(20)27)18-7-8-22-24(12-18)34-10-9-33-22/h2-8,11-12,28-31H,9-10,13-16H2,1H3
InChIKeyCLCXWCIEJPJACD-UHFFFAOYSA-N
MW485.96 g/mol
LogP3.26
Rot. Bonds9

About 2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol

2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 164619518) has the molecular formula C26H28ClNO6 and a molecular weight of 485.96 g/mol. Its IUPAC name is 2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID164619518
Molecular FormulaC26H28ClNO6
Molecular Weight485.96 g/mol
Exact Mass485.16
IUPAC Name2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESCOc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CNC(CO)(CO)CO
InChIInChI=1S/C26H28ClNO6/c1-32-23-11-17(5-6-19(23)13-28-26(14-29,15-30)16-31)20-3-2-4-21(25(20)27)18-7-8-22-24(12-18)34-10-9-33-22/h2-8,11-12,28-31H,9-10,13-16H2,1H3
InChIKeyCLCXWCIEJPJACD-UHFFFAOYSA-N
XLogP3.26
TPSA100.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.96
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol 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 2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 164619518) is 2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol is COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CNC(CO)(CO)CO.
What is the InChIKey of 2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is CLCXWCIEJPJACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO6/c1-32-23-11-17(5-6-19(23)13-28-26(14-29,15-30)16-31)20-3-2-4-21(25(20)27)18-7-8-22-24(12-18)34-10-9-33-22/h2-8,11-12,28-31H,9-10,13-16H2,1H3.
What are the key properties of 2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?
2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 485.96 g/mol, XLogP of 3.26, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 164619518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).