5-(2,4-dichlorophenoxy)-1-(2-diphenylphosphanylphenyl)pentan-2-one

C29H25Cl2O2P — CID 87753757

IUPAC5-(2,4-dichlorophenoxy)-1-(2-diphenylphosphanylphenyl)pentan-2-one
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)Cc1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25Cl2O2P/c30-23-17-18-28(27(31)21-23)33-19-9-11-24(32)20-22-10-7-8-16-29(22)34(25-12-3-1-4-13-25)26-14-5-2-6-15-26/h1-8,10,12-18,21H,9,11,19-20H2
InChIKeyIHHHKBGLVAXJHX-UHFFFAOYSA-N
MW507.40 g/mol
LogP6.72
Rot. Bonds10

About 5-(2,4-dichlorophenoxy)-1-(2-diphenylphosphanylphenyl)pentan-2-one

5-(2,4-dichlorophenoxy)-1-(2-diphenylphosphanylphenyl)pentan-2-one (PubChem CID 87753757) has the molecular formula C29H25Cl2O2P and a molecular weight of 507.40 g/mol. Its IUPAC name is 5-(2,4-dichlorophenoxy)-1-(2-diphenylphosphanylphenyl)pentan-2-one.

Molecular Properties

Compound Name5-(2,4-dichlorophenoxy)-1-(2-diphenylphosphanylphenyl)pentan-2-one
PubChem CID87753757
Molecular FormulaC29H25Cl2O2P
Molecular Weight507.40 g/mol
Exact Mass506.10
IUPAC Name5-(2,4-dichlorophenoxy)-1-(2-diphenylphosphanylphenyl)pentan-2-one
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)Cc1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25Cl2O2P/c30-23-17-18-28(27(31)21-23)33-19-9-11-24(32)20-22-10-7-8-16-29(22)34(25-12-3-1-4-13-25)26-14-5-2-6-15-26/h1-8,10,12-18,21H,9,11,19-20H2
InChIKeyIHHHKBGLVAXJHX-UHFFFAOYSA-N
XLogP6.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.40
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenoxy)-1-(2-diphenylphosphanylphenyl)pentan-2-one?
The IUPAC name of 5-(2,4-dichlorophenoxy)-1-(2-diphenylphosphanylphenyl)pentan-2-one (CID 87753757) is 5-(2,4-dichlorophenoxy)-1-(2-diphenylphosphanylphenyl)pentan-2-one.
What is the SMILES notation for 5-(2,4-dichlorophenoxy)-1-(2-diphenylphosphanylphenyl)pentan-2-one?
The canonical SMILES for 5-(2,4-dichlorophenoxy)-1-(2-diphenylphosphanylphenyl)pentan-2-one is O=C(CCCOc1ccc(Cl)cc1Cl)Cc1ccccc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-(2,4-dichlorophenoxy)-1-(2-diphenylphosphanylphenyl)pentan-2-one?
The InChIKey is IHHHKBGLVAXJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2O2P/c30-23-17-18-28(27(31)21-23)33-19-9-11-24(32)20-22-10-7-8-16-29(22)34(25-12-3-1-4-13-25)26-14-5-2-6-15-26/h1-8,10,12-18,21H,9,11,19-20H2.
What are the key properties of 5-(2,4-dichlorophenoxy)-1-(2-diphenylphosphanylphenyl)pentan-2-one?
5-(2,4-dichlorophenoxy)-1-(2-diphenylphosphanylphenyl)pentan-2-one has a molecular weight of 507.40 g/mol, XLogP of 6.72, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenoxy)-1-(2-diphenylphosphanylphenyl)pentan-2-one is sourced from PubChem (CID 87753757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).