2-[1-(3,5-dimethoxy-2-phenylmethoxyphenyl)propylphosphanyl]-5-fluoro-N,N-dimethylaniline

C26H31FNO3P — CID 71040133

IUPAC2-[1-(3,5-dimethoxy-2-phenylmethoxyphenyl)propylphosphanyl]-5-fluoro-N,N-dimethylaniline
SMILESCCC(Pc1ccc(F)cc1N(C)C)c1cc(OC)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C26H31FNO3P/c1-6-24(32-25-13-12-19(27)14-22(25)28(2)3)21-15-20(29-4)16-23(30-5)26(21)31-17-18-10-8-7-9-11-18/h7-16,24,32H,6,17H2,1-5H3
InChIKeyLHGUSZPOIQGYDG-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.94
Rot. Bonds10

About 2-[1-(3,5-dimethoxy-2-phenylmethoxyphenyl)propylphosphanyl]-5-fluoro-N,N-dimethylaniline

2-[1-(3,5-dimethoxy-2-phenylmethoxyphenyl)propylphosphanyl]-5-fluoro-N,N-dimethylaniline (PubChem CID 71040133) has the molecular formula C26H31FNO3P and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[1-(3,5-dimethoxy-2-phenylmethoxyphenyl)propylphosphanyl]-5-fluoro-N,N-dimethylaniline.

Molecular Properties

Compound Name2-[1-(3,5-dimethoxy-2-phenylmethoxyphenyl)propylphosphanyl]-5-fluoro-N,N-dimethylaniline
PubChem CID71040133
Molecular FormulaC26H31FNO3P
Molecular Weight455.51 g/mol
Exact Mass455.20
IUPAC Name2-[1-(3,5-dimethoxy-2-phenylmethoxyphenyl)propylphosphanyl]-5-fluoro-N,N-dimethylaniline
SMILESCCC(Pc1ccc(F)cc1N(C)C)c1cc(OC)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C26H31FNO3P/c1-6-24(32-25-13-12-19(27)14-22(25)28(2)3)21-15-20(29-4)16-23(30-5)26(21)31-17-18-10-8-7-9-11-18/h7-16,24,32H,6,17H2,1-5H3
InChIKeyLHGUSZPOIQGYDG-UHFFFAOYSA-N
XLogP5.94
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(3,5-dimethoxy-2-phenylmethoxyphenyl)propan-2-ylphosphanyl]-5-fluorophenyl]-N,N-dimethylmethanamine
CID 163816848
2-(3,5-dimethoxy-2-phenylmethoxyphenyl)butan-2-yl-methylphosphane
CID 71039658
1-(3-methoxy-2-phenylmethoxyphenyl)propan-1-ol
CID 83951052
2-[1-(3-methoxy-2-phenylmethoxyphenyl)propylphosphanyl]-3-methylbenzaldehyde
CID 88987550
(3,5-dimethoxy-4-phenylmethoxyphenoxy)boronic acid
CID 22933086
(5-fluoro-3-methoxy-2-phenylmethoxyphenyl)boronic acid
CID 164896021
1-(3-methoxy-2-phenylmethoxyphenyl)butan-1-ol
CID 83951053
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
N-tert-butyl-1-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)phosphanylphenyl]methanimine;N-tert-butyl-1-[2-(3-methyl-2-phenylmethoxyphenyl)phosphanylphenyl]methanimine;N-tert-butyl-1-[2-(5-methyl-2-phenylmethoxyphenyl)phosphanylphenyl]methanimine;N-tert-butyl-1-[2-(2-phenylmethoxyphenyl)phosphanylphenyl]methanimine;1-[2-(3,5-dimethoxy-2-phenylmethoxyphenyl)phosphanyl-5-fluorophenyl]-N-methylmethanimine
CID 158310973
2-(3,5-dimethoxy-2-phenylmethoxyphenyl)phosphanyl-N,N-dimethylaniline;N,N-dimethyl-2-[2-phenylmethoxy-3,5-bis(trimethylsilyl)phenyl]phosphanylaniline;2-(3-methoxy-2-phenylmethoxyphenyl)phosphanyl-N,N-dimethylaniline;2-(5-methoxy-2-phenylmethoxyphenyl)phosphanyl-N,N-dimethylaniline;2-(3-methoxy-2-phenylmethoxyphenyl)phosphanyl-N,N,3-trimethylaniline;2-(5-methoxy-2-phenylmethoxyphenyl)phosphanyl-N,N,5-trimethylaniline
CID 158142013
2,5-dimethoxy-3-phenylmethoxyaniline
CID 168869511
(2S)-2-amino-2-(3-methoxy-2-phenylmethoxyphenyl)ethanol
CID 66515873

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethoxy-2-phenylmethoxyphenyl)propylphosphanyl]-5-fluoro-N,N-dimethylaniline?
The IUPAC name of 2-[1-(3,5-dimethoxy-2-phenylmethoxyphenyl)propylphosphanyl]-5-fluoro-N,N-dimethylaniline (CID 71040133) is 2-[1-(3,5-dimethoxy-2-phenylmethoxyphenyl)propylphosphanyl]-5-fluoro-N,N-dimethylaniline.
What is the SMILES notation for 2-[1-(3,5-dimethoxy-2-phenylmethoxyphenyl)propylphosphanyl]-5-fluoro-N,N-dimethylaniline?
The canonical SMILES for 2-[1-(3,5-dimethoxy-2-phenylmethoxyphenyl)propylphosphanyl]-5-fluoro-N,N-dimethylaniline is CCC(Pc1ccc(F)cc1N(C)C)c1cc(OC)cc(OC)c1OCc1ccccc1.
What is the InChIKey of 2-[1-(3,5-dimethoxy-2-phenylmethoxyphenyl)propylphosphanyl]-5-fluoro-N,N-dimethylaniline?
The InChIKey is LHGUSZPOIQGYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FNO3P/c1-6-24(32-25-13-12-19(27)14-22(25)28(2)3)21-15-20(29-4)16-23(30-5)26(21)31-17-18-10-8-7-9-11-18/h7-16,24,32H,6,17H2,1-5H3.
What are the key properties of 2-[1-(3,5-dimethoxy-2-phenylmethoxyphenyl)propylphosphanyl]-5-fluoro-N,N-dimethylaniline?
2-[1-(3,5-dimethoxy-2-phenylmethoxyphenyl)propylphosphanyl]-5-fluoro-N,N-dimethylaniline has a molecular weight of 455.51 g/mol, XLogP of 5.94, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethoxy-2-phenylmethoxyphenyl)propylphosphanyl]-5-fluoro-N,N-dimethylaniline is sourced from PubChem (CID 71040133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).