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

C14H18ClO3P — CID 46888876

IUPAC3-butyl-7-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCCCCC1=Cc2ccc(Cl)cc2P(=O)(OCC)O1
InChIInChI=1S/C14H18ClO3P/c1-3-5-6-13-9-11-7-8-12(15)10-14(11)19(16,18-13)17-4-2/h7-10H,3-6H2,1-2H3
InChIKeyORYDRHADRMQBNJ-UHFFFAOYSA-N
MW300.72 g/mol
LogP4.76
Rot. Bonds5

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

3-butyl-7-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide (PubChem CID 46888876) has the molecular formula C14H18ClO3P and a molecular weight of 300.72 g/mol. Its IUPAC name is 3-butyl-7-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide.

Molecular Properties

Compound Name3-butyl-7-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide
PubChem CID46888876
Molecular FormulaC14H18ClO3P
Molecular Weight300.72 g/mol
Exact Mass300.07
IUPAC Name3-butyl-7-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCCCCC1=Cc2ccc(Cl)cc2P(=O)(OCC)O1
InChIInChI=1S/C14H18ClO3P/c1-3-5-6-13-9-11-7-8-12(15)10-14(11)19(16,18-13)17-4-2/h7-10H,3-6H2,1-2H3
InChIKeyORYDRHADRMQBNJ-UHFFFAOYSA-N
XLogP4.76
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 ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 4-chlorobenzylphosphonate
CID 99240
1,2-Dichloro-4-(dibutoxyphosphorylmethyl)benzene
CID 99255
Phosphonic acid, (p-chlorobenzyl)-, dibutyl ester
CID 3057417
7-Chloro-1-ethoxy-3-phenyl-2,1lambda5-benzoxaphosphinine 1-oxide
CID 11244131
7-Chloro-3-cyclopropyl-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide
CID 12119561
3-Butyl-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide
CID 12988809
7-Chloro-3-cyclopropyl-1-ethoxy-4-iodo-2,1lambda5-benzoxaphosphinine 1-oxide
CID 23421453
4-Bromo-7-chloro-3-cyclopropyl-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide
CID 25138616
3-Butyl-4,7-dichloro-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide
CID 25140556
3-Butyl-4-chloro-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide
CID 25140559
4,7-Dichloro-3-cyclopropyl-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide
CID 46888875
4-Bromo-3-butyl-7-chloro-1-ethoxy-2,1lambda5-benzoxaphosphinine 1-oxide
CID 46888917

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide?
The IUPAC name of 3-butyl-7-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide (CID 46888876) is 3-butyl-7-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide.
What is the SMILES notation for 3-butyl-7-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide?
The canonical SMILES for 3-butyl-7-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide is CCCCC1=Cc2ccc(Cl)cc2P(=O)(OCC)O1.
What is the InChIKey of 3-butyl-7-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide?
The InChIKey is ORYDRHADRMQBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClO3P/c1-3-5-6-13-9-11-7-8-12(15)10-14(11)19(16,18-13)17-4-2/h7-10H,3-6H2,1-2H3.
What are the key properties of 3-butyl-7-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide?
3-butyl-7-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide has a molecular weight of 300.72 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-chloro-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide is sourced from PubChem (CID 46888876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).