1-[2-[2-[5-benzyl-2-(methoxymethoxy)phenyl]pentan-2-ylphosphanyl]-5-methylphenyl]ethanone

C29H35O3P — CID 89214655

IUPAC1-[2-[2-[5-benzyl-2-(methoxymethoxy)phenyl]pentan-2-ylphosphanyl]-5-methylphenyl]ethanone
SMILESCCCC(C)(Pc1ccc(C)cc1C(C)=O)c1cc(Cc2ccccc2)ccc1OCOC
InChIInChI=1S/C29H35O3P/c1-6-16-29(4,33-28-15-12-21(2)17-25(28)22(3)30)26-19-24(13-14-27(26)32-20-31-5)18-23-10-8-7-9-11-23/h7-15,17,19,33H,6,16,18,20H2,1-5H3
InChIKeyXPGMFWAOVFVEAF-UHFFFAOYSA-N
MW462.57 g/mol
LogP6.79
Rot. Bonds11

About 1-[2-[2-[5-benzyl-2-(methoxymethoxy)phenyl]pentan-2-ylphosphanyl]-5-methylphenyl]ethanone

1-[2-[2-[5-benzyl-2-(methoxymethoxy)phenyl]pentan-2-ylphosphanyl]-5-methylphenyl]ethanone (PubChem CID 89214655) has the molecular formula C29H35O3P and a molecular weight of 462.57 g/mol. Its IUPAC name is 1-[2-[2-[5-benzyl-2-(methoxymethoxy)phenyl]pentan-2-ylphosphanyl]-5-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[5-benzyl-2-(methoxymethoxy)phenyl]pentan-2-ylphosphanyl]-5-methylphenyl]ethanone
PubChem CID89214655
Molecular FormulaC29H35O3P
Molecular Weight462.57 g/mol
Exact Mass462.23
IUPAC Name1-[2-[2-[5-benzyl-2-(methoxymethoxy)phenyl]pentan-2-ylphosphanyl]-5-methylphenyl]ethanone
SMILESCCCC(C)(Pc1ccc(C)cc1C(C)=O)c1cc(Cc2ccccc2)ccc1OCOC
InChIInChI=1S/C29H35O3P/c1-6-16-29(4,33-28-15-12-21(2)17-25(28)22(3)30)26-19-24(13-14-27(26)32-20-31-5)18-23-10-8-7-9-11-23/h7-15,17,19,33H,6,16,18,20H2,1-5H3
InChIKeyXPGMFWAOVFVEAF-UHFFFAOYSA-N
XLogP6.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-(5-tert-butyl-2-methoxy-3-methylphenyl)pentan-2-ylphosphanyl]phenyl]ethanone
CID 70807366
2-[2-[5-methoxy-2-(methoxymethoxy)phenyl]pentan-2-ylphosphanyl]benzaldehyde
CID 88987793
1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]ethanone
CID 89356463
1-(5-benzyl-2-methoxyphenyl)ethanone
CID 10681517
2-[2-(methoxymethoxy)-5-methylphenyl]butan-2-yl-[4-methyl-2-(trifluoromethyl)phenyl]phosphane
CID 89214352
1-[2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylphenyl]ethanone
CID 71191512
1-[2-[2-(5-methoxy-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine
CID 71191834
2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]pentan-2-yl-(2-methylphenyl)phosphane
CID 88987874
2-(5-benzyl-2-phenylmethoxyphenyl)butan-2-yl-methylphosphane
CID 71039912
1-[2-[2-[3-benzyl-2-(methoxymethoxy)phenyl]butan-2-ylphosphanyl]-5-methylphenyl]-N-methylmethanimine
CID 89214594
1-[2-[2-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]-5-methylphenyl]-N-methylmethanimine
CID 70807359
[5-methyl-2-[2-(5-methyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]phenyl]methanol
CID 71039834

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[5-benzyl-2-(methoxymethoxy)phenyl]pentan-2-ylphosphanyl]-5-methylphenyl]ethanone?
The IUPAC name of 1-[2-[2-[5-benzyl-2-(methoxymethoxy)phenyl]pentan-2-ylphosphanyl]-5-methylphenyl]ethanone (CID 89214655) is 1-[2-[2-[5-benzyl-2-(methoxymethoxy)phenyl]pentan-2-ylphosphanyl]-5-methylphenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[5-benzyl-2-(methoxymethoxy)phenyl]pentan-2-ylphosphanyl]-5-methylphenyl]ethanone?
The canonical SMILES for 1-[2-[2-[5-benzyl-2-(methoxymethoxy)phenyl]pentan-2-ylphosphanyl]-5-methylphenyl]ethanone is CCCC(C)(Pc1ccc(C)cc1C(C)=O)c1cc(Cc2ccccc2)ccc1OCOC.
What is the InChIKey of 1-[2-[2-[5-benzyl-2-(methoxymethoxy)phenyl]pentan-2-ylphosphanyl]-5-methylphenyl]ethanone?
The InChIKey is XPGMFWAOVFVEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35O3P/c1-6-16-29(4,33-28-15-12-21(2)17-25(28)22(3)30)26-19-24(13-14-27(26)32-20-31-5)18-23-10-8-7-9-11-23/h7-15,17,19,33H,6,16,18,20H2,1-5H3.
What are the key properties of 1-[2-[2-[5-benzyl-2-(methoxymethoxy)phenyl]pentan-2-ylphosphanyl]-5-methylphenyl]ethanone?
1-[2-[2-[5-benzyl-2-(methoxymethoxy)phenyl]pentan-2-ylphosphanyl]-5-methylphenyl]ethanone has a molecular weight of 462.57 g/mol, XLogP of 6.79, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[5-benzyl-2-(methoxymethoxy)phenyl]pentan-2-ylphosphanyl]-5-methylphenyl]ethanone is sourced from PubChem (CID 89214655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).