6-[2-[2-(1,3-benzodioxol-4-yl)-2-methylpropyl]-2-hydroxyoct-3-ynoyl]-4-methyl-2,3-benzoxazin-1-one

C28H29NO6 — CID 69117244

IUPAC6-[2-[2-(1,3-benzodioxol-4-yl)-2-methylpropyl]-2-hydroxyoct-3-ynoyl]-4-methyl-2,3-benzoxazin-1-one
SMILESCCCCC#CC(O)(CC(C)(C)c1cccc2c1OCO2)C(=O)c1ccc2c(=O)onc(C)c2c1
InChIInChI=1S/C28H29NO6/c1-5-6-7-8-14-28(32,16-27(3,4)22-10-9-11-23-24(22)34-17-33-23)25(30)19-12-13-20-21(15-19)18(2)29-35-26(20)31/h9-13,15,32H,5-7,16-17H2,1-4H3
InChIKeyRXNITYVQTWMORI-UHFFFAOYSA-N
MW475.54 g/mol
LogP4.70
Rot. Bonds7

About 6-[2-[2-(1,3-benzodioxol-4-yl)-2-methylpropyl]-2-hydroxyoct-3-ynoyl]-4-methyl-2,3-benzoxazin-1-one

6-[2-[2-(1,3-benzodioxol-4-yl)-2-methylpropyl]-2-hydroxyoct-3-ynoyl]-4-methyl-2,3-benzoxazin-1-one (PubChem CID 69117244) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is 6-[2-[2-(1,3-benzodioxol-4-yl)-2-methylpropyl]-2-hydroxyoct-3-ynoyl]-4-methyl-2,3-benzoxazin-1-one.

Molecular Properties

Compound Name6-[2-[2-(1,3-benzodioxol-4-yl)-2-methylpropyl]-2-hydroxyoct-3-ynoyl]-4-methyl-2,3-benzoxazin-1-one
PubChem CID69117244
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Name6-[2-[2-(1,3-benzodioxol-4-yl)-2-methylpropyl]-2-hydroxyoct-3-ynoyl]-4-methyl-2,3-benzoxazin-1-one
SMILESCCCCC#CC(O)(CC(C)(C)c1cccc2c1OCO2)C(=O)c1ccc2c(=O)onc(C)c2c1
InChIInChI=1S/C28H29NO6/c1-5-6-7-8-14-28(32,16-27(3,4)22-10-9-11-23-24(22)34-17-33-23)25(30)19-12-13-20-21(15-19)18(2)29-35-26(20)31/h9-13,15,32H,5-7,16-17H2,1-4H3
InChIKeyRXNITYVQTWMORI-UHFFFAOYSA-N
XLogP4.70
TPSA98.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(1,3-benzodioxol-4-yl)-2-methylpropyl]-2-hydroxyoct-3-ynoyl]-4-methyl-2,3-benzoxazin-1-one?
The IUPAC name of 6-[2-[2-(1,3-benzodioxol-4-yl)-2-methylpropyl]-2-hydroxyoct-3-ynoyl]-4-methyl-2,3-benzoxazin-1-one (CID 69117244) is 6-[2-[2-(1,3-benzodioxol-4-yl)-2-methylpropyl]-2-hydroxyoct-3-ynoyl]-4-methyl-2,3-benzoxazin-1-one.
What is the SMILES notation for 6-[2-[2-(1,3-benzodioxol-4-yl)-2-methylpropyl]-2-hydroxyoct-3-ynoyl]-4-methyl-2,3-benzoxazin-1-one?
The canonical SMILES for 6-[2-[2-(1,3-benzodioxol-4-yl)-2-methylpropyl]-2-hydroxyoct-3-ynoyl]-4-methyl-2,3-benzoxazin-1-one is CCCCC#CC(O)(CC(C)(C)c1cccc2c1OCO2)C(=O)c1ccc2c(=O)onc(C)c2c1.
What is the InChIKey of 6-[2-[2-(1,3-benzodioxol-4-yl)-2-methylpropyl]-2-hydroxyoct-3-ynoyl]-4-methyl-2,3-benzoxazin-1-one?
The InChIKey is RXNITYVQTWMORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6/c1-5-6-7-8-14-28(32,16-27(3,4)22-10-9-11-23-24(22)34-17-33-23)25(30)19-12-13-20-21(15-19)18(2)29-35-26(20)31/h9-13,15,32H,5-7,16-17H2,1-4H3.
What are the key properties of 6-[2-[2-(1,3-benzodioxol-4-yl)-2-methylpropyl]-2-hydroxyoct-3-ynoyl]-4-methyl-2,3-benzoxazin-1-one?
6-[2-[2-(1,3-benzodioxol-4-yl)-2-methylpropyl]-2-hydroxyoct-3-ynoyl]-4-methyl-2,3-benzoxazin-1-one has a molecular weight of 475.54 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(1,3-benzodioxol-4-yl)-2-methylpropyl]-2-hydroxyoct-3-ynoyl]-4-methyl-2,3-benzoxazin-1-one is sourced from PubChem (CID 69117244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).