3-butyl-4,7-dichloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide

C14H17Cl2O3P — CID 25140556

IUPAC3-butyl-4,7-dichloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCCCCC1=C(Cl)c2ccc(Cl)cc2P(=O)(OCC)O1
InChIInChI=1S/C14H17Cl2O3P/c1-3-5-6-12-14(16)11-8-7-10(15)9-13(11)20(17,19-12)18-4-2/h7-9H,3-6H2,1-2H3
InChIKeyZVVMTSCKKVHIME-UHFFFAOYSA-N
MW335.17 g/mol
LogP5.32
Rot. Bonds5

About 3-butyl-4,7-dichloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide

3-butyl-4,7-dichloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide (PubChem CID 25140556) has the molecular formula C14H17Cl2O3P and a molecular weight of 335.17 g/mol. Its IUPAC name is 3-butyl-4,7-dichloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide.

Molecular Properties

Compound Name3-butyl-4,7-dichloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide
PubChem CID25140556
Molecular FormulaC14H17Cl2O3P
Molecular Weight335.17 g/mol
Exact Mass334.03
IUPAC Name3-butyl-4,7-dichloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCCCCC1=C(Cl)c2ccc(Cl)cc2P(=O)(OCC)O1
InChIInChI=1S/C14H17Cl2O3P/c1-3-5-6-12-14(16)11-8-7-10(15)9-13(11)20(17,19-12)18-4-2/h7-9H,3-6H2,1-2H3
InChIKeyZVVMTSCKKVHIME-UHFFFAOYSA-N
XLogP5.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.17
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4,7-dichloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide?
The IUPAC name of 3-butyl-4,7-dichloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide (CID 25140556) is 3-butyl-4,7-dichloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide.
What is the SMILES notation for 3-butyl-4,7-dichloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide?
The canonical SMILES for 3-butyl-4,7-dichloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide is CCCCC1=C(Cl)c2ccc(Cl)cc2P(=O)(OCC)O1.
What is the InChIKey of 3-butyl-4,7-dichloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide?
The InChIKey is ZVVMTSCKKVHIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2O3P/c1-3-5-6-12-14(16)11-8-7-10(15)9-13(11)20(17,19-12)18-4-2/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-butyl-4,7-dichloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide?
3-butyl-4,7-dichloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide has a molecular weight of 335.17 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4,7-dichloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide is sourced from PubChem (CID 25140556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).