1-[[3-chloro-5-(2-hydroxyethoxy)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

C20H25BClNO5 — CID 145311995

IUPAC1-[[3-chloro-5-(2-hydroxyethoxy)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCC1(C)OB(c2ccn(Cc3cc(Cl)cc(OCCO)c3)c(=O)c2)OC1(C)C
InChIInChI=1S/C20H25BClNO5/c1-19(2)20(3,4)28-21(27-19)15-5-6-23(18(25)11-15)13-14-9-16(22)12-17(10-14)26-8-7-24/h5-6,9-12,24H,7-8,13H2,1-4H3
InChIKeyBNHFDXIZDVRRIU-UHFFFAOYSA-N
MW405.69 g/mol
LogP2.22
Rot. Bonds6

About 1-[[3-chloro-5-(2-hydroxyethoxy)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

1-[[3-chloro-5-(2-hydroxyethoxy)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (PubChem CID 145311995) has the molecular formula C20H25BClNO5 and a molecular weight of 405.69 g/mol. Its IUPAC name is 1-[[3-chloro-5-(2-hydroxyethoxy)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.

Molecular Properties

Compound Name1-[[3-chloro-5-(2-hydroxyethoxy)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
PubChem CID145311995
Molecular FormulaC20H25BClNO5
Molecular Weight405.69 g/mol
Exact Mass405.15
IUPAC Name1-[[3-chloro-5-(2-hydroxyethoxy)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCC1(C)OB(c2ccn(Cc3cc(Cl)cc(OCCO)c3)c(=O)c2)OC1(C)C
InChIInChI=1S/C20H25BClNO5/c1-19(2)20(3,4)28-21(27-19)15-5-6-23(18(25)11-15)13-14-9-16(22)12-17(10-14)26-8-7-24/h5-6,9-12,24H,7-8,13H2,1-4H3
InChIKeyBNHFDXIZDVRRIU-UHFFFAOYSA-N
XLogP2.22
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.69
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-5-(2-hydroxyethoxy)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The IUPAC name of 1-[[3-chloro-5-(2-hydroxyethoxy)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (CID 145311995) is 1-[[3-chloro-5-(2-hydroxyethoxy)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.
What is the SMILES notation for 1-[[3-chloro-5-(2-hydroxyethoxy)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The canonical SMILES for 1-[[3-chloro-5-(2-hydroxyethoxy)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is CC1(C)OB(c2ccn(Cc3cc(Cl)cc(OCCO)c3)c(=O)c2)OC1(C)C.
What is the InChIKey of 1-[[3-chloro-5-(2-hydroxyethoxy)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The InChIKey is BNHFDXIZDVRRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BClNO5/c1-19(2)20(3,4)28-21(27-19)15-5-6-23(18(25)11-15)13-14-9-16(22)12-17(10-14)26-8-7-24/h5-6,9-12,24H,7-8,13H2,1-4H3.
What are the key properties of 1-[[3-chloro-5-(2-hydroxyethoxy)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
1-[[3-chloro-5-(2-hydroxyethoxy)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one has a molecular weight of 405.69 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-5-(2-hydroxyethoxy)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is sourced from PubChem (CID 145311995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).