2-[3-(3,5-dibenzyl-2-methoxyphenyl)octan-3-ylphosphanyl]-5-fluorobenzaldehyde

C36H40FO2P — CID 89356639

IUPAC2-[3-(3,5-dibenzyl-2-methoxyphenyl)octan-3-ylphosphanyl]-5-fluorobenzaldehyde
SMILESCCCCCC(CC)(Pc1ccc(F)cc1C=O)c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1OC
InChIInChI=1S/C36H40FO2P/c1-4-6-13-20-36(5-2,40-34-19-18-32(37)25-31(34)26-38)33-24-29(21-27-14-9-7-10-15-27)23-30(35(33)39-3)22-28-16-11-8-12-17-28/h7-12,14-19,23-26,40H,4-6,13,20-22H2,1-3H3
InChIKeyZHHFKGFNXRWVNC-UHFFFAOYSA-N
MW554.69 g/mol
LogP9.02
Rot. Bonds14

About 2-[3-(3,5-dibenzyl-2-methoxyphenyl)octan-3-ylphosphanyl]-5-fluorobenzaldehyde

2-[3-(3,5-dibenzyl-2-methoxyphenyl)octan-3-ylphosphanyl]-5-fluorobenzaldehyde (PubChem CID 89356639) has the molecular formula C36H40FO2P and a molecular weight of 554.69 g/mol. Its IUPAC name is 2-[3-(3,5-dibenzyl-2-methoxyphenyl)octan-3-ylphosphanyl]-5-fluorobenzaldehyde.

Molecular Properties

Compound Name2-[3-(3,5-dibenzyl-2-methoxyphenyl)octan-3-ylphosphanyl]-5-fluorobenzaldehyde
PubChem CID89356639
Molecular FormulaC36H40FO2P
Molecular Weight554.69 g/mol
Exact Mass554.27
IUPAC Name2-[3-(3,5-dibenzyl-2-methoxyphenyl)octan-3-ylphosphanyl]-5-fluorobenzaldehyde
SMILESCCCCCC(CC)(Pc1ccc(F)cc1C=O)c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1OC
InChIInChI=1S/C36H40FO2P/c1-4-6-13-20-36(5-2,40-34-19-18-32(37)25-31(34)26-38)33-24-29(21-27-14-9-7-10-15-27)23-30(35(33)39-3)22-28-16-11-8-12-17-28/h7-12,14-19,23-26,40H,4-6,13,20-22H2,1-3H3
InChIKeyZHHFKGFNXRWVNC-UHFFFAOYSA-N
XLogP9.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-[3-(3,5-dibenzyl-2-methoxyphenyl)octan-3-ylphosphanyl]-5-fluorobenzaldehyde?
The IUPAC name of 2-[3-(3,5-dibenzyl-2-methoxyphenyl)octan-3-ylphosphanyl]-5-fluorobenzaldehyde (CID 89356639) is 2-[3-(3,5-dibenzyl-2-methoxyphenyl)octan-3-ylphosphanyl]-5-fluorobenzaldehyde.
What is the SMILES notation for 2-[3-(3,5-dibenzyl-2-methoxyphenyl)octan-3-ylphosphanyl]-5-fluorobenzaldehyde?
The canonical SMILES for 2-[3-(3,5-dibenzyl-2-methoxyphenyl)octan-3-ylphosphanyl]-5-fluorobenzaldehyde is CCCCCC(CC)(Pc1ccc(F)cc1C=O)c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1OC.
What is the InChIKey of 2-[3-(3,5-dibenzyl-2-methoxyphenyl)octan-3-ylphosphanyl]-5-fluorobenzaldehyde?
The InChIKey is ZHHFKGFNXRWVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FO2P/c1-4-6-13-20-36(5-2,40-34-19-18-32(37)25-31(34)26-38)33-24-29(21-27-14-9-7-10-15-27)23-30(35(33)39-3)22-28-16-11-8-12-17-28/h7-12,14-19,23-26,40H,4-6,13,20-22H2,1-3H3.
What are the key properties of 2-[3-(3,5-dibenzyl-2-methoxyphenyl)octan-3-ylphosphanyl]-5-fluorobenzaldehyde?
2-[3-(3,5-dibenzyl-2-methoxyphenyl)octan-3-ylphosphanyl]-5-fluorobenzaldehyde has a molecular weight of 554.69 g/mol, XLogP of 9.02, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dibenzyl-2-methoxyphenyl)octan-3-ylphosphanyl]-5-fluorobenzaldehyde is sourced from PubChem (CID 89356639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).