1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine

C35H40NOP — CID 88969336

IUPAC1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine
SMILESCCC(CC)(Pc1c(C)cccc1/C(C)=N\c1ccccc1)c1cc(C)cc(C)c1OCc1ccccc1
InChIInChI=1S/C35H40NOP/c1-7-35(8-2,32-23-25(3)22-27(5)33(32)37-24-29-17-11-9-12-18-29)38-34-26(4)16-15-21-31(34)28(6)36-30-19-13-10-14-20-30/h9-23,38H,7-8,24H2,1-6H3/b36-28-
InChIKeyFEFFFUUXKQCWJM-DKJXEYTPSA-N
MW521.69 g/mol
LogP9.35
Rot. Bonds10

About 1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine

1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine (PubChem CID 88969336) has the molecular formula C35H40NOP and a molecular weight of 521.69 g/mol. Its IUPAC name is 1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine.

Molecular Properties

Compound Name1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine
PubChem CID88969336
Molecular FormulaC35H40NOP
Molecular Weight521.69 g/mol
Exact Mass521.28
IUPAC Name1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine
SMILESCCC(CC)(Pc1c(C)cccc1/C(C)=N\c1ccccc1)c1cc(C)cc(C)c1OCc1ccccc1
InChIInChI=1S/C35H40NOP/c1-7-35(8-2,32-23-25(3)22-27(5)33(32)37-24-29-17-11-9-12-18-29)38-34-26(4)16-15-21-31(34)28(6)36-30-19-13-10-14-20-30/h9-23,38H,7-8,24H2,1-6H3/b36-28-
InChIKeyFEFFFUUXKQCWJM-DKJXEYTPSA-N
XLogP9.35
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.69
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine?
The IUPAC name of 1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine (CID 88969336) is 1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine.
What is the SMILES notation for 1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine?
The canonical SMILES for 1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine is CCC(CC)(Pc1c(C)cccc1/C(C)=N\c1ccccc1)c1cc(C)cc(C)c1OCc1ccccc1.
What is the InChIKey of 1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine?
The InChIKey is FEFFFUUXKQCWJM-DKJXEYTPSA-N. The full InChI is InChI=1S/C35H40NOP/c1-7-35(8-2,32-23-25(3)22-27(5)33(32)37-24-29-17-11-9-12-18-29)38-34-26(4)16-15-21-31(34)28(6)36-30-19-13-10-14-20-30/h9-23,38H,7-8,24H2,1-6H3/b36-28-.
What are the key properties of 1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine?
1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine has a molecular weight of 521.69 g/mol, XLogP of 9.35, 10 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-dimethyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine is sourced from PubChem (CID 88969336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).