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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Related Compounds

2-[2-(3,5-ditert-butyl-2-phenylmethoxyphenyl)hexan-2-ylphosphanyl]-5-methylbenzaldehyde
CID 88968940
1-[2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylphenyl]ethanone
CID 71191512
chloro-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-yl]phosphane
CID 89356684
2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]benzaldehyde
CID 89356589
2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]benzaldehyde
CID 89356457
3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)heptan-3-yl-methylphosphane
CID 71040219
2-[3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentan-3-ylphosphanyl]-5-methylbenzaldehyde
CID 88968930
1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]ethanone
CID 89356463
1-[2-[2-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]-5-methylphenyl]-N-methylmethanimine
CID 70807359
4-tert-butyl-2-methyl-6-[3-[4-methyl-2-(methyliminomethyl)phenyl]phosphanyloctan-3-yl]phenol
CID 71191539
1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine
CID 89356456
2-[3-(3,5-dibenzyl-2-methoxyphenyl)octan-3-ylphosphanyl]-5-fluorobenzaldehyde
CID 89356639

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).