3,4-dibutyl-1-ethoxy-8-methyl-2,1λ5-benzoxaphosphinine 1-oxide

C19H29O3P — CID 118536862

IUPAC3,4-dibutyl-1-ethoxy-8-methyl-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCCCCC1=C(CCCC)c2cccc(C)c2P(=O)(OCC)O1
InChIInChI=1S/C19H29O3P/c1-5-8-12-16-17-13-10-11-15(4)19(17)23(20,21-7-3)22-18(16)14-9-6-2/h10-11,13H,5-9,12,14H2,1-4H3
InChIKeyBHVULQZFQQHSJR-UHFFFAOYSA-N
MW336.41 g/mol
LogP5.97
Rot. Bonds8

About 3,4-dibutyl-1-ethoxy-8-methyl-2,1λ5-benzoxaphosphinine 1-oxide

3,4-dibutyl-1-ethoxy-8-methyl-2,1λ5-benzoxaphosphinine 1-oxide (PubChem CID 118536862) has the molecular formula C19H29O3P and a molecular weight of 336.41 g/mol. Its IUPAC name is 3,4-dibutyl-1-ethoxy-8-methyl-2,1λ5-benzoxaphosphinine 1-oxide.

Molecular Properties

Compound Name3,4-dibutyl-1-ethoxy-8-methyl-2,1λ5-benzoxaphosphinine 1-oxide
PubChem CID118536862
Molecular FormulaC19H29O3P
Molecular Weight336.41 g/mol
Exact Mass336.19
IUPAC Name3,4-dibutyl-1-ethoxy-8-methyl-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCCCCC1=C(CCCC)c2cccc(C)c2P(=O)(OCC)O1
InChIInChI=1S/C19H29O3P/c1-5-8-12-16-17-13-10-11-15(4)19(17)23(20,21-7-3)22-18(16)14-9-6-2/h10-11,13H,5-9,12,14H2,1-4H3
InChIKeyBHVULQZFQQHSJR-UHFFFAOYSA-N
XLogP5.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.41
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4-dibutyl-1-ethoxy-8-methyl-2,1λ5-benzoxaphosphinine 1-oxide 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 3,4-dibutyl-1-ethoxy-8-methyl-2,1λ5-benzoxaphosphinine 1-oxide?
The IUPAC name of 3,4-dibutyl-1-ethoxy-8-methyl-2,1λ5-benzoxaphosphinine 1-oxide (CID 118536862) is 3,4-dibutyl-1-ethoxy-8-methyl-2,1λ5-benzoxaphosphinine 1-oxide.
What is the SMILES notation for 3,4-dibutyl-1-ethoxy-8-methyl-2,1λ5-benzoxaphosphinine 1-oxide?
The canonical SMILES for 3,4-dibutyl-1-ethoxy-8-methyl-2,1λ5-benzoxaphosphinine 1-oxide is CCCCC1=C(CCCC)c2cccc(C)c2P(=O)(OCC)O1.
What is the InChIKey of 3,4-dibutyl-1-ethoxy-8-methyl-2,1λ5-benzoxaphosphinine 1-oxide?
The InChIKey is BHVULQZFQQHSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29O3P/c1-5-8-12-16-17-13-10-11-15(4)19(17)23(20,21-7-3)22-18(16)14-9-6-2/h10-11,13H,5-9,12,14H2,1-4H3.
What are the key properties of 3,4-dibutyl-1-ethoxy-8-methyl-2,1λ5-benzoxaphosphinine 1-oxide?
3,4-dibutyl-1-ethoxy-8-methyl-2,1λ5-benzoxaphosphinine 1-oxide has a molecular weight of 336.41 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutyl-1-ethoxy-8-methyl-2,1λ5-benzoxaphosphinine 1-oxide is sourced from PubChem (CID 118536862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).