7-chloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide

C18H18ClO3P — CID 11152257

IUPAC7-chloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCCOP1(=O)OC(c2ccc(CC)cc2)=Cc2ccc(Cl)cc21
InChIInChI=1S/C18H18ClO3P/c1-3-13-5-7-14(8-6-13)17-11-15-9-10-16(19)12-18(15)23(20,22-17)21-4-2/h5-12H,3-4H2,1-2H3
InChIKeyFSWWFUYDRYQZBW-UHFFFAOYSA-N
MW348.77 g/mol
LogP5.29
Rot. Bonds4

About 7-chloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide

7-chloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide (PubChem CID 11152257) has the molecular formula C18H18ClO3P and a molecular weight of 348.77 g/mol. Its IUPAC name is 7-chloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide.

Molecular Properties

Compound Name7-chloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide
PubChem CID11152257
Molecular FormulaC18H18ClO3P
Molecular Weight348.77 g/mol
Exact Mass348.07
IUPAC Name7-chloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCCOP1(=O)OC(c2ccc(CC)cc2)=Cc2ccc(Cl)cc21
InChIInChI=1S/C18H18ClO3P/c1-3-13-5-7-14(8-6-13)17-11-15-9-10-16(19)12-18(15)23(20,22-17)21-4-2/h5-12H,3-4H2,1-2H3
InChIKeyFSWWFUYDRYQZBW-UHFFFAOYSA-N
XLogP5.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.77
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide?
The IUPAC name of 7-chloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide (CID 11152257) is 7-chloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide.
What is the SMILES notation for 7-chloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide?
The canonical SMILES for 7-chloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide is CCOP1(=O)OC(c2ccc(CC)cc2)=Cc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide?
The InChIKey is FSWWFUYDRYQZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClO3P/c1-3-13-5-7-14(8-6-13)17-11-15-9-10-16(19)12-18(15)23(20,22-17)21-4-2/h5-12H,3-4H2,1-2H3.
What are the key properties of 7-chloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide?
7-chloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide has a molecular weight of 348.77 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide is sourced from PubChem (CID 11152257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).