1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine

C16H17O2P — CID 123938498

IUPAC1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine
SMILESCC(C)(C)c1cccc2o[pH]oc3ccccc3c12
InChIInChI=1S/C16H17O2P/c1-16(2,3)12-8-6-10-14-15(12)11-7-4-5-9-13(11)17-19-18-14/h4-10,19H,1-3H3
InChIKeyMGOMHHOMXJRTBZ-UHFFFAOYSA-N
MW272.28 g/mol
LogP5.63
Rot. Bonds

About 1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine

1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 123938498) has the molecular formula C16H17O2P and a molecular weight of 272.28 g/mol. Its IUPAC name is 1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine
PubChem CID123938498
Molecular FormulaC16H17O2P
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Name1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine
SMILESCC(C)(C)c1cccc2o[pH]oc3ccccc3c12
InChIInChI=1S/C16H17O2P/c1-16(2,3)12-8-6-10-14-15(12)11-7-4-5-9-13(11)17-19-18-14/h4-10,19H,1-3H3
InChIKeyMGOMHHOMXJRTBZ-UHFFFAOYSA-N
XLogP5.63
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.28
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine (CID 123938498) is 1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine is CC(C)(C)c1cccc2o[pH]oc3ccccc3c12.
What is the InChIKey of 1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is MGOMHHOMXJRTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17O2P/c1-16(2,3)12-8-6-10-14-15(12)11-7-4-5-9-13(11)17-19-18-14/h4-10,19H,1-3H3.
What are the key properties of 1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine?
1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 272.28 g/mol, XLogP of 5.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 123938498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).