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

C14H17BrClO3P — CID 46888917

IUPAC4-bromo-3-butyl-7-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCCCCC1=C(Br)c2ccc(Cl)cc2P(=O)(OCC)O1
InChIInChI=1S/C14H17BrClO3P/c1-3-5-6-12-14(15)11-8-7-10(16)9-13(11)20(17,19-12)18-4-2/h7-9H,3-6H2,1-2H3
InChIKeyRNVVFJWLLJFJGJ-UHFFFAOYSA-N
MW379.62 g/mol
LogP5.48
Rot. Bonds5

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

4-bromo-3-butyl-7-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide (PubChem CID 46888917) has the molecular formula C14H17BrClO3P and a molecular weight of 379.62 g/mol. Its IUPAC name is 4-bromo-3-butyl-7-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide.

Molecular Properties

Compound Name4-bromo-3-butyl-7-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide
PubChem CID46888917
Molecular FormulaC14H17BrClO3P
Molecular Weight379.62 g/mol
Exact Mass377.98
IUPAC Name4-bromo-3-butyl-7-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCCCCC1=C(Br)c2ccc(Cl)cc2P(=O)(OCC)O1
InChIInChI=1S/C14H17BrClO3P/c1-3-5-6-12-14(15)11-8-7-10(16)9-13(11)20(17,19-12)18-4-2/h7-9H,3-6H2,1-2H3
InChIKeyRNVVFJWLLJFJGJ-UHFFFAOYSA-N
XLogP5.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.62
LogP ≤ 55.48
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 4-bromo-3-butyl-7-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide?
The IUPAC name of 4-bromo-3-butyl-7-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide (CID 46888917) is 4-bromo-3-butyl-7-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide.
What is the SMILES notation for 4-bromo-3-butyl-7-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide?
The canonical SMILES for 4-bromo-3-butyl-7-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide is CCCCC1=C(Br)c2ccc(Cl)cc2P(=O)(OCC)O1.
What is the InChIKey of 4-bromo-3-butyl-7-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide?
The InChIKey is RNVVFJWLLJFJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClO3P/c1-3-5-6-12-14(15)11-8-7-10(16)9-13(11)20(17,19-12)18-4-2/h7-9H,3-6H2,1-2H3.
What are the key properties of 4-bromo-3-butyl-7-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide?
4-bromo-3-butyl-7-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide has a molecular weight of 379.62 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-butyl-7-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide is sourced from PubChem (CID 46888917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).