bis(3-butyl-4-methylphenoxy)-phenylphosphane

C28H35O2P — CID 68635791

IUPACbis(3-butyl-4-methylphenoxy)-phenylphosphane
SMILESCCCCc1cc(OP(Oc2ccc(C)c(CCCC)c2)c2ccccc2)ccc1C
InChIInChI=1S/C28H35O2P/c1-5-7-12-24-20-26(18-16-22(24)3)29-31(28-14-10-9-11-15-28)30-27-19-17-23(4)25(21-27)13-8-6-2/h9-11,14-21H,5-8,12-13H2,1-4H3
InChIKeyQJDFHMWOHCVJHC-UHFFFAOYSA-N
MW434.56 g/mol
LogP8.08
Rot. Bonds11

About bis(3-butyl-4-methylphenoxy)-phenylphosphane

bis(3-butyl-4-methylphenoxy)-phenylphosphane (PubChem CID 68635791) has the molecular formula C28H35O2P and a molecular weight of 434.56 g/mol. Its IUPAC name is bis(3-butyl-4-methylphenoxy)-phenylphosphane.

Molecular Properties

Compound Namebis(3-butyl-4-methylphenoxy)-phenylphosphane
PubChem CID68635791
Molecular FormulaC28H35O2P
Molecular Weight434.56 g/mol
Exact Mass434.24
IUPAC Namebis(3-butyl-4-methylphenoxy)-phenylphosphane
SMILESCCCCc1cc(OP(Oc2ccc(C)c(CCCC)c2)c2ccccc2)ccc1C
InChIInChI=1S/C28H35O2P/c1-5-7-12-24-20-26(18-16-22(24)3)29-31(28-14-10-9-11-15-28)30-27-19-17-23(4)25(21-27)13-8-6-2/h9-11,14-21H,5-8,12-13H2,1-4H3
InChIKeyQJDFHMWOHCVJHC-UHFFFAOYSA-N
XLogP8.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3-butyl-4-methylphenoxy)-phenylphosphane?
The IUPAC name of bis(3-butyl-4-methylphenoxy)-phenylphosphane (CID 68635791) is bis(3-butyl-4-methylphenoxy)-phenylphosphane.
What is the SMILES notation for bis(3-butyl-4-methylphenoxy)-phenylphosphane?
The canonical SMILES for bis(3-butyl-4-methylphenoxy)-phenylphosphane is CCCCc1cc(OP(Oc2ccc(C)c(CCCC)c2)c2ccccc2)ccc1C.
What is the InChIKey of bis(3-butyl-4-methylphenoxy)-phenylphosphane?
The InChIKey is QJDFHMWOHCVJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35O2P/c1-5-7-12-24-20-26(18-16-22(24)3)29-31(28-14-10-9-11-15-28)30-27-19-17-23(4)25(21-27)13-8-6-2/h9-11,14-21H,5-8,12-13H2,1-4H3.
What are the key properties of bis(3-butyl-4-methylphenoxy)-phenylphosphane?
bis(3-butyl-4-methylphenoxy)-phenylphosphane has a molecular weight of 434.56 g/mol, XLogP of 8.08, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-butyl-4-methylphenoxy)-phenylphosphane is sourced from PubChem (CID 68635791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).