2-[bis(4-methoxyphenyl)methyl-methylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol

C28H33NO5 — CID 70951555

IUPAC2-[bis(4-methoxyphenyl)methyl-methylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
SMILESCOc1ccc(C(c2ccc(OC)cc2)N(C)CC(O)c2ccc3c(c2)COC(C)(C)O3)cc1
InChIInChI=1S/C28H33NO5/c1-28(2)33-18-22-16-21(10-15-26(22)34-28)25(30)17-29(3)27(19-6-11-23(31-4)12-7-19)20-8-13-24(32-5)14-9-20/h6-16,25,27,30H,17-18H2,1-5H3
InChIKeyOSQAMSHDFPKVKG-UHFFFAOYSA-N
MW463.57 g/mol
LogP5.10
Rot. Bonds8

About 2-[bis(4-methoxyphenyl)methyl-methylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol

2-[bis(4-methoxyphenyl)methyl-methylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol (PubChem CID 70951555) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is 2-[bis(4-methoxyphenyl)methyl-methylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol.

Molecular Properties

Compound Name2-[bis(4-methoxyphenyl)methyl-methylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
PubChem CID70951555
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Name2-[bis(4-methoxyphenyl)methyl-methylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
SMILESCOc1ccc(C(c2ccc(OC)cc2)N(C)CC(O)c2ccc3c(c2)COC(C)(C)O3)cc1
InChIInChI=1S/C28H33NO5/c1-28(2)33-18-22-16-21(10-15-26(22)34-28)25(30)17-29(3)27(19-6-11-23(31-4)12-7-19)20-8-13-24(32-5)14-9-20/h6-16,25,27,30H,17-18H2,1-5H3
InChIKeyOSQAMSHDFPKVKG-UHFFFAOYSA-N
XLogP5.10
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-methoxyphenyl)methyl-methylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?
The IUPAC name of 2-[bis(4-methoxyphenyl)methyl-methylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol (CID 70951555) is 2-[bis(4-methoxyphenyl)methyl-methylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol.
What is the SMILES notation for 2-[bis(4-methoxyphenyl)methyl-methylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?
The canonical SMILES for 2-[bis(4-methoxyphenyl)methyl-methylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol is COc1ccc(C(c2ccc(OC)cc2)N(C)CC(O)c2ccc3c(c2)COC(C)(C)O3)cc1.
What is the InChIKey of 2-[bis(4-methoxyphenyl)methyl-methylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?
The InChIKey is OSQAMSHDFPKVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5/c1-28(2)33-18-22-16-21(10-15-26(22)34-28)25(30)17-29(3)27(19-6-11-23(31-4)12-7-19)20-8-13-24(32-5)14-9-20/h6-16,25,27,30H,17-18H2,1-5H3.
What are the key properties of 2-[bis(4-methoxyphenyl)methyl-methylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol?
2-[bis(4-methoxyphenyl)methyl-methylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol has a molecular weight of 463.57 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-methoxyphenyl)methyl-methylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol is sourced from PubChem (CID 70951555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).