2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylbenzaldehyde

C37H51O2P — CID 89356249

IUPAC2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylbenzaldehyde
SMILESCCCCCC(CC)(Pc1ccc(C)cc1C=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C37H51O2P/c1-10-12-16-21-37(11-2,40-33-20-19-27(3)22-29(33)25-38)32-24-30(35(4,5)6)23-31(36(7,8)9)34(32)39-26-28-17-14-13-15-18-28/h13-15,17-20,22-25,40H,10-12,16,21,26H2,1-9H3
InChIKeyGCCBKFKLDPFFQK-UHFFFAOYSA-N
MW558.79 g/mol
LogP10.17
Rot. Bonds12

About 2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylbenzaldehyde

2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylbenzaldehyde (PubChem CID 89356249) has the molecular formula C37H51O2P and a molecular weight of 558.79 g/mol. Its IUPAC name is 2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylbenzaldehyde.

Molecular Properties

Compound Name2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylbenzaldehyde
PubChem CID89356249
Molecular FormulaC37H51O2P
Molecular Weight558.79 g/mol
Exact Mass558.36
IUPAC Name2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylbenzaldehyde
SMILESCCCCCC(CC)(Pc1ccc(C)cc1C=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C37H51O2P/c1-10-12-16-21-37(11-2,40-33-20-19-27(3)22-29(33)25-38)32-24-30(35(4,5)6)23-31(36(7,8)9)34(32)39-26-28-17-14-13-15-18-28/h13-15,17-20,22-25,40H,10-12,16,21,26H2,1-9H3
InChIKeyGCCBKFKLDPFFQK-UHFFFAOYSA-N
XLogP10.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.79
LogP ≤ 510.17
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-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylbenzaldehyde?
The IUPAC name of 2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylbenzaldehyde (CID 89356249) is 2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylbenzaldehyde.
What is the SMILES notation for 2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylbenzaldehyde?
The canonical SMILES for 2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylbenzaldehyde is CCCCCC(CC)(Pc1ccc(C)cc1C=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCc1ccccc1.
What is the InChIKey of 2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylbenzaldehyde?
The InChIKey is GCCBKFKLDPFFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51O2P/c1-10-12-16-21-37(11-2,40-33-20-19-27(3)22-29(33)25-38)32-24-30(35(4,5)6)23-31(36(7,8)9)34(32)39-26-28-17-14-13-15-18-28/h13-15,17-20,22-25,40H,10-12,16,21,26H2,1-9H3.
What are the key properties of 2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylbenzaldehyde?
2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylbenzaldehyde has a molecular weight of 558.79 g/mol, XLogP of 10.17, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylbenzaldehyde is sourced from PubChem (CID 89356249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).