4-pent-4-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one

C19H26BNO4 — CID 155644483

IUPAC4-pent-4-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one
SMILESC=CCCCN1C(=O)COc2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C19H26BNO4/c1-6-7-8-11-21-15-12-14(9-10-16(15)23-13-17(21)22)20-24-18(2,3)19(4,5)25-20/h6,9-10,12H,1,7-8,11,13H2,2-5H3
InChIKeyMDIONZZHJRKIND-UHFFFAOYSA-N
MW343.23 g/mol
LogP2.68
Rot. Bonds5

About 4-pent-4-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one

4-pent-4-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one (PubChem CID 155644483) has the molecular formula C19H26BNO4 and a molecular weight of 343.23 g/mol. Its IUPAC name is 4-pent-4-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-pent-4-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one
PubChem CID155644483
Molecular FormulaC19H26BNO4
Molecular Weight343.23 g/mol
Exact Mass343.20
IUPAC Name4-pent-4-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one
SMILESC=CCCCN1C(=O)COc2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C19H26BNO4/c1-6-7-8-11-21-15-12-14(9-10-16(15)23-13-17(21)22)20-24-18(2,3)19(4,5)25-20/h6,9-10,12H,1,7-8,11,13H2,2-5H3
InChIKeyMDIONZZHJRKIND-UHFFFAOYSA-N
XLogP2.68
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pent-4-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-pent-4-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one (CID 155644483) is 4-pent-4-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-pent-4-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-pent-4-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one is C=CCCCN1C(=O)COc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 4-pent-4-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one?
The InChIKey is MDIONZZHJRKIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BNO4/c1-6-7-8-11-21-15-12-14(9-10-16(15)23-13-17(21)22)20-24-18(2,3)19(4,5)25-20/h6,9-10,12H,1,7-8,11,13H2,2-5H3.
What are the key properties of 4-pent-4-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one?
4-pent-4-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one has a molecular weight of 343.23 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pent-4-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 155644483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).