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

C18H17Cl2O3P — CID 46889008

IUPAC4,7-dichloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCCOP1(=O)OC(c2ccc(CC)cc2)=C(Cl)c2ccc(Cl)cc21
InChIInChI=1S/C18H17Cl2O3P/c1-3-12-5-7-13(8-6-12)18-17(20)15-10-9-14(19)11-16(15)24(21,23-18)22-4-2/h5-11H,3-4H2,1-2H3
InChIKeyNYKCKFQVUCPVLH-UHFFFAOYSA-N
MW383.21 g/mol
LogP5.85
Rot. Bonds4

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

4,7-dichloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide (PubChem CID 46889008) has the molecular formula C18H17Cl2O3P and a molecular weight of 383.21 g/mol. Its IUPAC name is 4,7-dichloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide.

Molecular Properties

Compound Name4,7-dichloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide
PubChem CID46889008
Molecular FormulaC18H17Cl2O3P
Molecular Weight383.21 g/mol
Exact Mass382.03
IUPAC Name4,7-dichloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCCOP1(=O)OC(c2ccc(CC)cc2)=C(Cl)c2ccc(Cl)cc21
InChIInChI=1S/C18H17Cl2O3P/c1-3-12-5-7-13(8-6-12)18-17(20)15-10-9-14(19)11-16(15)24(21,23-18)22-4-2/h5-11H,3-4H2,1-2H3
InChIKeyNYKCKFQVUCPVLH-UHFFFAOYSA-N
XLogP5.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.21
LogP ≤ 55.85
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 4,7-dichloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide?
The IUPAC name of 4,7-dichloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide (CID 46889008) is 4,7-dichloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide.
What is the SMILES notation for 4,7-dichloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide?
The canonical SMILES for 4,7-dichloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide is CCOP1(=O)OC(c2ccc(CC)cc2)=C(Cl)c2ccc(Cl)cc21.
What is the InChIKey of 4,7-dichloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide?
The InChIKey is NYKCKFQVUCPVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2O3P/c1-3-12-5-7-13(8-6-12)18-17(20)15-10-9-14(19)11-16(15)24(21,23-18)22-4-2/h5-11H,3-4H2,1-2H3.
What are the key properties of 4,7-dichloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide?
4,7-dichloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide has a molecular weight of 383.21 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-1-ethoxy-3-(4-ethylphenyl)-2,1λ5-benzoxaphosphinine 1-oxide is sourced from PubChem (CID 46889008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).