2-[(4-chlorophenyl)-hydroxymethyl]-1-(2-hydroxyethyl)-3-phenylmethoxypyridin-4-one

C21H20ClNO4 — CID 21474316

IUPAC2-[(4-chlorophenyl)-hydroxymethyl]-1-(2-hydroxyethyl)-3-phenylmethoxypyridin-4-one
SMILESO=c1ccn(CCO)c(C(O)c2ccc(Cl)cc2)c1OCc1ccccc1
InChIInChI=1S/C21H20ClNO4/c22-17-8-6-16(7-9-17)20(26)19-21(18(25)10-11-23(19)12-13-24)27-14-15-4-2-1-3-5-15/h1-11,20,24,26H,12-14H2
InChIKeyFFCYFCWKEVNDRK-UHFFFAOYSA-N
MW385.85 g/mol
LogP3.15
Rot. Bonds7

About 2-[(4-chlorophenyl)-hydroxymethyl]-1-(2-hydroxyethyl)-3-phenylmethoxypyridin-4-one

2-[(4-chlorophenyl)-hydroxymethyl]-1-(2-hydroxyethyl)-3-phenylmethoxypyridin-4-one (PubChem CID 21474316) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-hydroxymethyl]-1-(2-hydroxyethyl)-3-phenylmethoxypyridin-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-hydroxymethyl]-1-(2-hydroxyethyl)-3-phenylmethoxypyridin-4-one
PubChem CID21474316
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name2-[(4-chlorophenyl)-hydroxymethyl]-1-(2-hydroxyethyl)-3-phenylmethoxypyridin-4-one
SMILESO=c1ccn(CCO)c(C(O)c2ccc(Cl)cc2)c1OCc1ccccc1
InChIInChI=1S/C21H20ClNO4/c22-17-8-6-16(7-9-17)20(26)19-21(18(25)10-11-23(19)12-13-24)27-14-15-4-2-1-3-5-15/h1-11,20,24,26H,12-14H2
InChIKeyFFCYFCWKEVNDRK-UHFFFAOYSA-N
XLogP3.15
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-hydroxymethyl]-1-(2-hydroxyethyl)-3-phenylmethoxypyridin-4-one?
The IUPAC name of 2-[(4-chlorophenyl)-hydroxymethyl]-1-(2-hydroxyethyl)-3-phenylmethoxypyridin-4-one (CID 21474316) is 2-[(4-chlorophenyl)-hydroxymethyl]-1-(2-hydroxyethyl)-3-phenylmethoxypyridin-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)-hydroxymethyl]-1-(2-hydroxyethyl)-3-phenylmethoxypyridin-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)-hydroxymethyl]-1-(2-hydroxyethyl)-3-phenylmethoxypyridin-4-one is O=c1ccn(CCO)c(C(O)c2ccc(Cl)cc2)c1OCc1ccccc1.
What is the InChIKey of 2-[(4-chlorophenyl)-hydroxymethyl]-1-(2-hydroxyethyl)-3-phenylmethoxypyridin-4-one?
The InChIKey is FFCYFCWKEVNDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4/c22-17-8-6-16(7-9-17)20(26)19-21(18(25)10-11-23(19)12-13-24)27-14-15-4-2-1-3-5-15/h1-11,20,24,26H,12-14H2.
What are the key properties of 2-[(4-chlorophenyl)-hydroxymethyl]-1-(2-hydroxyethyl)-3-phenylmethoxypyridin-4-one?
2-[(4-chlorophenyl)-hydroxymethyl]-1-(2-hydroxyethyl)-3-phenylmethoxypyridin-4-one has a molecular weight of 385.85 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-hydroxymethyl]-1-(2-hydroxyethyl)-3-phenylmethoxypyridin-4-one is sourced from PubChem (CID 21474316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).