2-butyl-8,8,11-trimethyl-5-propylisochromeno[3,4-h][1,3,2]benzodioxaborinin-4-one

C24H29BO4 — CID 91750650

IUPAC2-butyl-8,8,11-trimethyl-5-propylisochromeno[3,4-h][1,3,2]benzodioxaborinin-4-one
SMILESCCCCB1OC(=O)c2c(CCC)cc3c(c2O1)-c1cc(C)ccc1C(C)(C)O3
InChIInChI=1S/C24H29BO4/c1-6-8-12-25-28-22-20(23(26)29-25)16(9-7-2)14-19-21(22)17-13-15(3)10-11-18(17)24(4,5)27-19/h10-11,13-14H,6-9,12H2,1-5H3
InChIKeyHMMDBYNJFYKYMO-UHFFFAOYSA-N
MW392.30 g/mol
LogP6.08
Rot. Bonds5

About 2-butyl-8,8,11-trimethyl-5-propylisochromeno[3,4-h][1,3,2]benzodioxaborinin-4-one

2-butyl-8,8,11-trimethyl-5-propylisochromeno[3,4-h][1,3,2]benzodioxaborinin-4-one (PubChem CID 91750650) has the molecular formula C24H29BO4 and a molecular weight of 392.30 g/mol. Its IUPAC name is 2-butyl-8,8,11-trimethyl-5-propylisochromeno[3,4-h][1,3,2]benzodioxaborinin-4-one.

Molecular Properties

Compound Name2-butyl-8,8,11-trimethyl-5-propylisochromeno[3,4-h][1,3,2]benzodioxaborinin-4-one
PubChem CID91750650
Molecular FormulaC24H29BO4
Molecular Weight392.30 g/mol
Exact Mass392.22
IUPAC Name2-butyl-8,8,11-trimethyl-5-propylisochromeno[3,4-h][1,3,2]benzodioxaborinin-4-one
SMILESCCCCB1OC(=O)c2c(CCC)cc3c(c2O1)-c1cc(C)ccc1C(C)(C)O3
InChIInChI=1S/C24H29BO4/c1-6-8-12-25-28-22-20(23(26)29-25)16(9-7-2)14-19-21(22)17-13-15(3)10-11-18(17)24(4,5)27-19/h10-11,13-14H,6-9,12H2,1-5H3
InChIKeyHMMDBYNJFYKYMO-UHFFFAOYSA-N
XLogP6.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.30
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-butyl-8,8,11-trimethyl-5-propylisochromeno[3,4-h][1,3,2]benzodioxaborinin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carbaldehyde
CID 166514105
methyl 4-[8,8,11-trimethyl-4-oxo-2-(2-oxopropyl)-5-pentylisochromeno[3,4-h][1,3]benzodioxin-2-yl]benzoate
CID 155575258
(1-hydroxy-6,6,9-trimethyl-3-propylbenzo[c]chromen-2-yl)methanediol
CID 162680211
ethane;6,6,9-trimethyl-3-propylbenzo[c]chromen-1-ol
CID 142318370
4-(1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromen-4-yl)-6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol
CID 172869964
6,6,9-trimethyl-3-pentyl-2-(1,3-thiazol-5-yl)benzo[c]chromen-1-ol
CID 155575201
1-formyloxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid
CID 155242166
(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate
CID 90473109
6,6,9-trimethyl-3-pentyl-2-(1H-pyrrol-3-yl)benzo[c]chromen-1-ol
CID 155575166
6,6,9-trimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pentylbenzo[c]chromen-1-ol
CID 155575218
(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) pentanoate
CID 118642883
6,6,9-trimethylbenzo[c]chromen-1-ol
CID 21423359

Frequently Asked Questions

What is the IUPAC name of 2-butyl-8,8,11-trimethyl-5-propylisochromeno[3,4-h][1,3,2]benzodioxaborinin-4-one?
The IUPAC name of 2-butyl-8,8,11-trimethyl-5-propylisochromeno[3,4-h][1,3,2]benzodioxaborinin-4-one (CID 91750650) is 2-butyl-8,8,11-trimethyl-5-propylisochromeno[3,4-h][1,3,2]benzodioxaborinin-4-one.
What is the SMILES notation for 2-butyl-8,8,11-trimethyl-5-propylisochromeno[3,4-h][1,3,2]benzodioxaborinin-4-one?
The canonical SMILES for 2-butyl-8,8,11-trimethyl-5-propylisochromeno[3,4-h][1,3,2]benzodioxaborinin-4-one is CCCCB1OC(=O)c2c(CCC)cc3c(c2O1)-c1cc(C)ccc1C(C)(C)O3.
What is the InChIKey of 2-butyl-8,8,11-trimethyl-5-propylisochromeno[3,4-h][1,3,2]benzodioxaborinin-4-one?
The InChIKey is HMMDBYNJFYKYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BO4/c1-6-8-12-25-28-22-20(23(26)29-25)16(9-7-2)14-19-21(22)17-13-15(3)10-11-18(17)24(4,5)27-19/h10-11,13-14H,6-9,12H2,1-5H3.
What are the key properties of 2-butyl-8,8,11-trimethyl-5-propylisochromeno[3,4-h][1,3,2]benzodioxaborinin-4-one?
2-butyl-8,8,11-trimethyl-5-propylisochromeno[3,4-h][1,3,2]benzodioxaborinin-4-one has a molecular weight of 392.30 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-8,8,11-trimethyl-5-propylisochromeno[3,4-h][1,3,2]benzodioxaborinin-4-one is sourced from PubChem (CID 91750650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).