2-[3-(3,5-dibenzyl-2-hydroxyphenyl)hexan-3-ylphosphanyl]benzaldehyde

C33H35O2P — CID 88969276

IUPAC2-[3-(3,5-dibenzyl-2-hydroxyphenyl)hexan-3-ylphosphanyl]benzaldehyde
SMILESCCCC(CC)(Pc1ccccc1C=O)c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1O
InChIInChI=1S/C33H35O2P/c1-3-19-33(4-2,36-31-18-12-11-17-28(31)24-34)30-23-27(20-25-13-7-5-8-14-25)22-29(32(30)35)21-26-15-9-6-10-16-26/h5-18,22-24,35-36H,3-4,19-21H2,1-2H3
InChIKeyFPOVLXHVONTPKN-UHFFFAOYSA-N
MW494.62 g/mol
LogP7.80
Rot. Bonds11

About 2-[3-(3,5-dibenzyl-2-hydroxyphenyl)hexan-3-ylphosphanyl]benzaldehyde

2-[3-(3,5-dibenzyl-2-hydroxyphenyl)hexan-3-ylphosphanyl]benzaldehyde (PubChem CID 88969276) has the molecular formula C33H35O2P and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-[3-(3,5-dibenzyl-2-hydroxyphenyl)hexan-3-ylphosphanyl]benzaldehyde.

Molecular Properties

Compound Name2-[3-(3,5-dibenzyl-2-hydroxyphenyl)hexan-3-ylphosphanyl]benzaldehyde
PubChem CID88969276
Molecular FormulaC33H35O2P
Molecular Weight494.62 g/mol
Exact Mass494.24
IUPAC Name2-[3-(3,5-dibenzyl-2-hydroxyphenyl)hexan-3-ylphosphanyl]benzaldehyde
SMILESCCCC(CC)(Pc1ccccc1C=O)c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1O
InChIInChI=1S/C33H35O2P/c1-3-19-33(4-2,36-31-18-12-11-17-28(31)24-34)30-23-27(20-25-13-7-5-8-14-25)22-29(32(30)35)21-26-15-9-6-10-16-26/h5-18,22-24,35-36H,3-4,19-21H2,1-2H3
InChIKeyFPOVLXHVONTPKN-UHFFFAOYSA-N
XLogP7.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dibenzyl-2-hydroxyphenyl)hexan-3-ylphosphanyl]benzaldehyde?
The IUPAC name of 2-[3-(3,5-dibenzyl-2-hydroxyphenyl)hexan-3-ylphosphanyl]benzaldehyde (CID 88969276) is 2-[3-(3,5-dibenzyl-2-hydroxyphenyl)hexan-3-ylphosphanyl]benzaldehyde.
What is the SMILES notation for 2-[3-(3,5-dibenzyl-2-hydroxyphenyl)hexan-3-ylphosphanyl]benzaldehyde?
The canonical SMILES for 2-[3-(3,5-dibenzyl-2-hydroxyphenyl)hexan-3-ylphosphanyl]benzaldehyde is CCCC(CC)(Pc1ccccc1C=O)c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1O.
What is the InChIKey of 2-[3-(3,5-dibenzyl-2-hydroxyphenyl)hexan-3-ylphosphanyl]benzaldehyde?
The InChIKey is FPOVLXHVONTPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35O2P/c1-3-19-33(4-2,36-31-18-12-11-17-28(31)24-34)30-23-27(20-25-13-7-5-8-14-25)22-29(32(30)35)21-26-15-9-6-10-16-26/h5-18,22-24,35-36H,3-4,19-21H2,1-2H3.
What are the key properties of 2-[3-(3,5-dibenzyl-2-hydroxyphenyl)hexan-3-ylphosphanyl]benzaldehyde?
2-[3-(3,5-dibenzyl-2-hydroxyphenyl)hexan-3-ylphosphanyl]benzaldehyde has a molecular weight of 494.62 g/mol, XLogP of 7.80, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dibenzyl-2-hydroxyphenyl)hexan-3-ylphosphanyl]benzaldehyde is sourced from PubChem (CID 88969276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).