2-[[[2-(4-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one

C16H18ClNO5 — CID 167940840

IUPAC2-[[[2-(4-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one
SMILESO=c1cc(CN(CCO)CC(O)c2ccc(Cl)cc2)occ1O
InChIInChI=1S/C16H18ClNO5/c17-12-3-1-11(2-4-12)15(21)9-18(5-6-19)8-13-7-14(20)16(22)10-23-13/h1-4,7,10,15,19,21-22H,5-6,8-9H2
InChIKeyWWBYCJISBCRGQY-UHFFFAOYSA-N
MW339.78 g/mol
LogP1.53
Rot. Bonds7

About 2-[[[2-(4-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one

2-[[[2-(4-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one (PubChem CID 167940840) has the molecular formula C16H18ClNO5 and a molecular weight of 339.78 g/mol. Its IUPAC name is 2-[[[2-(4-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[[2-(4-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one
PubChem CID167940840
Molecular FormulaC16H18ClNO5
Molecular Weight339.78 g/mol
Exact Mass339.09
IUPAC Name2-[[[2-(4-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one
SMILESO=c1cc(CN(CCO)CC(O)c2ccc(Cl)cc2)occ1O
InChIInChI=1S/C16H18ClNO5/c17-12-3-1-11(2-4-12)15(21)9-18(5-6-19)8-13-7-14(20)16(22)10-23-13/h1-4,7,10,15,19,21-22H,5-6,8-9H2
InChIKeyWWBYCJISBCRGQY-UHFFFAOYSA-N
XLogP1.53
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[[[2-(4-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one (CID 167940840) is 2-[[[2-(4-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[[[2-(4-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[[[2-(4-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one is O=c1cc(CN(CCO)CC(O)c2ccc(Cl)cc2)occ1O.
What is the InChIKey of 2-[[[2-(4-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one?
The InChIKey is WWBYCJISBCRGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO5/c17-12-3-1-11(2-4-12)15(21)9-18(5-6-19)8-13-7-14(20)16(22)10-23-13/h1-4,7,10,15,19,21-22H,5-6,8-9H2.
What are the key properties of 2-[[[2-(4-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one?
2-[[[2-(4-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one has a molecular weight of 339.78 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 167940840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).