2-(phenylmethoxymethyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine

C24H32BNO4 — CID 78032009

IUPAC2-(phenylmethoxymethyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
SMILESCC1(C)OB(c2cccc(N3CCOC(COCc4ccccc4)C3)c2)OC1(C)C
InChIInChI=1S/C24H32BNO4/c1-23(2)24(3,4)30-25(29-23)20-11-8-12-21(15-20)26-13-14-28-22(16-26)18-27-17-19-9-6-5-7-10-19/h5-12,15,22H,13-14,16-18H2,1-4H3
InChIKeyNQFLENFRRXJNLH-UHFFFAOYSA-N
MW409.34 g/mol
LogP3.41
Rot. Bonds6

About 2-(phenylmethoxymethyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine

2-(phenylmethoxymethyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine (PubChem CID 78032009) has the molecular formula C24H32BNO4 and a molecular weight of 409.34 g/mol. Its IUPAC name is 2-(phenylmethoxymethyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine.

Molecular Properties

Compound Name2-(phenylmethoxymethyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
PubChem CID78032009
Molecular FormulaC24H32BNO4
Molecular Weight409.34 g/mol
Exact Mass409.24
IUPAC Name2-(phenylmethoxymethyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
SMILESCC1(C)OB(c2cccc(N3CCOC(COCc4ccccc4)C3)c2)OC1(C)C
InChIInChI=1S/C24H32BNO4/c1-23(2)24(3,4)30-25(29-23)20-11-8-12-21(15-20)26-13-14-28-22(16-26)18-27-17-19-9-6-5-7-10-19/h5-12,15,22H,13-14,16-18H2,1-4H3
InChIKeyNQFLENFRRXJNLH-UHFFFAOYSA-N
XLogP3.41
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(phenylmethoxymethyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine?
The IUPAC name of 2-(phenylmethoxymethyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine (CID 78032009) is 2-(phenylmethoxymethyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine.
What is the SMILES notation for 2-(phenylmethoxymethyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine?
The canonical SMILES for 2-(phenylmethoxymethyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine is CC1(C)OB(c2cccc(N3CCOC(COCc4ccccc4)C3)c2)OC1(C)C.
What is the InChIKey of 2-(phenylmethoxymethyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine?
The InChIKey is NQFLENFRRXJNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BNO4/c1-23(2)24(3,4)30-25(29-23)20-11-8-12-21(15-20)26-13-14-28-22(16-26)18-27-17-19-9-6-5-7-10-19/h5-12,15,22H,13-14,16-18H2,1-4H3.
What are the key properties of 2-(phenylmethoxymethyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine?
2-(phenylmethoxymethyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine has a molecular weight of 409.34 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylmethoxymethyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine is sourced from PubChem (CID 78032009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).