1-[2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)heptan-3-ylphosphanyl]phenyl]ethanone

C42H45O2P — CID 71191510

IUPAC1-[2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)heptan-3-ylphosphanyl]phenyl]ethanone
SMILESCCCCC(CC)(Pc1ccccc1C(C)=O)c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C42H45O2P/c1-4-6-26-42(5-2,45-40-25-17-16-24-38(40)32(3)43)39-30-36(27-33-18-10-7-11-19-33)29-37(28-34-20-12-8-13-21-34)41(39)44-31-35-22-14-9-15-23-35/h7-25,29-30,45H,4-6,26-28,31H2,1-3H3
InChIKeyBXKLTADDWFKRSW-UHFFFAOYSA-N
MW612.79 g/mol
LogP10.45
Rot. Bonds15

About 1-[2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)heptan-3-ylphosphanyl]phenyl]ethanone

1-[2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)heptan-3-ylphosphanyl]phenyl]ethanone (PubChem CID 71191510) has the molecular formula C42H45O2P and a molecular weight of 612.79 g/mol. Its IUPAC name is 1-[2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)heptan-3-ylphosphanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)heptan-3-ylphosphanyl]phenyl]ethanone
PubChem CID71191510
Molecular FormulaC42H45O2P
Molecular Weight612.79 g/mol
Exact Mass612.32
IUPAC Name1-[2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)heptan-3-ylphosphanyl]phenyl]ethanone
SMILESCCCCC(CC)(Pc1ccccc1C(C)=O)c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C42H45O2P/c1-4-6-26-42(5-2,45-40-25-17-16-24-38(40)32(3)43)39-30-36(27-33-18-10-7-11-19-33)29-37(28-34-20-12-8-13-21-34)41(39)44-31-35-22-14-9-15-23-35/h7-25,29-30,45H,4-6,26-28,31H2,1-3H3
InChIKeyBXKLTADDWFKRSW-UHFFFAOYSA-N
XLogP10.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.79
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]benzaldehyde
CID 89356457
1-[2-[3-(3,5-dimethoxy-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]phenyl]ethanone
CID 71191558
2-(3,5-dibenzyl-2-phenylmethoxyphenyl)hexan-2-yl-(2-fluorophenyl)phosphane
CID 71040120
3-[3,5-dibenzyl-2-(methoxymethoxy)phenyl]octan-3-yl-(2-fluorophenyl)phosphane
CID 89214214
1-[2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylphenyl]ethanone
CID 71191512
1-[2-[3-(5-tert-butyl-2-methoxy-3-methylphenyl)octan-3-ylphosphanyl]phenyl]ethanone
CID 71191817
2-[3-(3,5-dibenzyl-2-methoxyphenyl)octan-3-ylphosphanyl]-5-fluorobenzaldehyde
CID 89356639
3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)heptan-3-yl-methylphosphane
CID 71040219
2-[3-(3,5-dibenzyl-2-hydroxyphenyl)hexan-3-ylphosphanyl]benzaldehyde
CID 88969276
2,4-dibenzyl-6-[3-(2-fluorophenyl)phosphanylhexan-3-yl]phenol
CID 71040025
2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylbenzaldehyde
CID 89356249
1-[2-[2-(3,5-dibenzyl-2-hydroxyphenyl)butan-2-ylphosphanyl]-5-fluorophenyl]ethanone
CID 70807483

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)heptan-3-ylphosphanyl]phenyl]ethanone?
The IUPAC name of 1-[2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)heptan-3-ylphosphanyl]phenyl]ethanone (CID 71191510) is 1-[2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)heptan-3-ylphosphanyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)heptan-3-ylphosphanyl]phenyl]ethanone?
The canonical SMILES for 1-[2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)heptan-3-ylphosphanyl]phenyl]ethanone is CCCCC(CC)(Pc1ccccc1C(C)=O)c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of 1-[2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)heptan-3-ylphosphanyl]phenyl]ethanone?
The InChIKey is BXKLTADDWFKRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45O2P/c1-4-6-26-42(5-2,45-40-25-17-16-24-38(40)32(3)43)39-30-36(27-33-18-10-7-11-19-33)29-37(28-34-20-12-8-13-21-34)41(39)44-31-35-22-14-9-15-23-35/h7-25,29-30,45H,4-6,26-28,31H2,1-3H3.
What are the key properties of 1-[2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)heptan-3-ylphosphanyl]phenyl]ethanone?
1-[2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)heptan-3-ylphosphanyl]phenyl]ethanone has a molecular weight of 612.79 g/mol, XLogP of 10.45, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)heptan-3-ylphosphanyl]phenyl]ethanone is sourced from PubChem (CID 71191510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).