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

C14H18ClO3P — CID 25140559

IUPAC3-butyl-4-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCCCCC1=C(Cl)c2ccccc2P(=O)(OCC)O1
InChIInChI=1S/C14H18ClO3P/c1-3-5-9-12-14(15)11-8-6-7-10-13(11)19(16,18-12)17-4-2/h6-8,10H,3-5,9H2,1-2H3
InChIKeyBIMSLTRWZLKSCW-UHFFFAOYSA-N
MW300.72 g/mol
LogP4.67
Rot. Bonds5

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

3-butyl-4-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide (PubChem CID 25140559) has the molecular formula C14H18ClO3P and a molecular weight of 300.72 g/mol. Its IUPAC name is 3-butyl-4-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide.

Molecular Properties

Compound Name3-butyl-4-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide
PubChem CID25140559
Molecular FormulaC14H18ClO3P
Molecular Weight300.72 g/mol
Exact Mass300.07
IUPAC Name3-butyl-4-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCCCCC1=C(Cl)c2ccccc2P(=O)(OCC)O1
InChIInChI=1S/C14H18ClO3P/c1-3-5-9-12-14(15)11-8-6-7-10-13(11)19(16,18-12)17-4-2/h6-8,10H,3-5,9H2,1-2H3
InChIKeyBIMSLTRWZLKSCW-UHFFFAOYSA-N
XLogP4.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 54.67
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-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide?
The IUPAC name of 3-butyl-4-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide (CID 25140559) is 3-butyl-4-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide.
What is the SMILES notation for 3-butyl-4-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide?
The canonical SMILES for 3-butyl-4-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide is CCCCC1=C(Cl)c2ccccc2P(=O)(OCC)O1.
What is the InChIKey of 3-butyl-4-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide?
The InChIKey is BIMSLTRWZLKSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClO3P/c1-3-5-9-12-14(15)11-8-6-7-10-13(11)19(16,18-12)17-4-2/h6-8,10H,3-5,9H2,1-2H3.
What are the key properties of 3-butyl-4-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide?
3-butyl-4-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide has a molecular weight of 300.72 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide is sourced from PubChem (CID 25140559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).