1-(4-pentoxyphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone

C31H31O2P — CID 13073966

IUPAC1-(4-pentoxyphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone
SMILESCCCCCOc1ccc(C(=O)C=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H31O2P/c1-2-3-13-24-33-27-22-20-26(21-23-27)31(32)25-34(28-14-7-4-8-15-28,29-16-9-5-10-17-29)30-18-11-6-12-19-30/h4-12,14-23,25H,2-3,13,24H2,1H3
InChIKeyAAJYPUKBVXBHCE-UHFFFAOYSA-N
MW466.56 g/mol
LogP6.23
Rot. Bonds10

About 1-(4-pentoxyphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone

1-(4-pentoxyphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone (PubChem CID 13073966) has the molecular formula C31H31O2P and a molecular weight of 466.56 g/mol. Its IUPAC name is 1-(4-pentoxyphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone.

Molecular Properties

Compound Name1-(4-pentoxyphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone
PubChem CID13073966
Molecular FormulaC31H31O2P
Molecular Weight466.56 g/mol
Exact Mass466.21
IUPAC Name1-(4-pentoxyphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone
SMILESCCCCCOc1ccc(C(=O)C=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H31O2P/c1-2-3-13-24-33-27-22-20-26(21-23-27)31(32)25-34(28-14-7-4-8-15-28,29-16-9-5-10-17-29)30-18-11-6-12-19-30/h4-12,14-23,25H,2-3,13,24H2,1H3
InChIKeyAAJYPUKBVXBHCE-UHFFFAOYSA-N
XLogP6.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 56.23
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 1-(4-pentoxyphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone?
The IUPAC name of 1-(4-pentoxyphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone (CID 13073966) is 1-(4-pentoxyphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone.
What is the SMILES notation for 1-(4-pentoxyphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone?
The canonical SMILES for 1-(4-pentoxyphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone is CCCCCOc1ccc(C(=O)C=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(4-pentoxyphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone?
The InChIKey is AAJYPUKBVXBHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31O2P/c1-2-3-13-24-33-27-22-20-26(21-23-27)31(32)25-34(28-14-7-4-8-15-28,29-16-9-5-10-17-29)30-18-11-6-12-19-30/h4-12,14-23,25H,2-3,13,24H2,1H3.
What are the key properties of 1-(4-pentoxyphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone?
1-(4-pentoxyphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone has a molecular weight of 466.56 g/mol, XLogP of 6.23, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentoxyphenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone is sourced from PubChem (CID 13073966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).