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

C25H26ClNO5 — CID 164626699

IUPAC2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol
SMILESCOc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CNC(CO)CO
InChIInChI=1S/C25H26ClNO5/c1-30-23-11-16(5-6-18(23)13-27-19(14-28)15-29)20-3-2-4-21(25(20)26)17-7-8-22-24(12-17)32-10-9-31-22/h2-8,11-12,19,27-29H,9-10,13-15H2,1H3
InChIKeyFUQQFSUBSBZUSC-UHFFFAOYSA-N
MW455.94 g/mol
LogP3.90
Rot. Bonds8

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

2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol (PubChem CID 164626699) has the molecular formula C25H26ClNO5 and a molecular weight of 455.94 g/mol. Its IUPAC name is 2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol
PubChem CID164626699
Molecular FormulaC25H26ClNO5
Molecular Weight455.94 g/mol
Exact Mass455.15
IUPAC Name2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol
SMILESCOc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CNC(CO)CO
InChIInChI=1S/C25H26ClNO5/c1-30-23-11-16(5-6-18(23)13-27-19(14-28)15-29)20-3-2-4-21(25(20)26)17-7-8-22-24(12-17)32-10-9-31-22/h2-8,11-12,19,27-29H,9-10,13-15H2,1H3
InChIKeyFUQQFSUBSBZUSC-UHFFFAOYSA-N
XLogP3.90
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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]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]propane-1,3-diol (CID 164626699) is 2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]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]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]propane-1,3-diol is COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CNC(CO)CO.
What is the InChIKey of 2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol?
The InChIKey is FUQQFSUBSBZUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO5/c1-30-23-11-16(5-6-18(23)13-27-19(14-28)15-29)20-3-2-4-21(25(20)26)17-7-8-22-24(12-17)32-10-9-31-22/h2-8,11-12,19,27-29H,9-10,13-15H2,1H3.
What are the key properties of 2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol?
2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol has a molecular weight of 455.94 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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]propane-1,3-diol is sourced from PubChem (CID 164626699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).