1-[2-[2-(3,5-dimethoxy-2-phenylmethoxyphenyl)propan-2-ylphosphanyl]-5-fluorophenyl]-N,N-dimethylmethanamine

C27H33FNO3P — CID 163816848

IUPAC1-[2-[2-(3,5-dimethoxy-2-phenylmethoxyphenyl)propan-2-ylphosphanyl]-5-fluorophenyl]-N,N-dimethylmethanamine
SMILESCOc1cc(OC)c(OCc2ccccc2)c(C(C)(C)Pc2ccc(F)cc2CN(C)C)c1
InChIInChI=1S/C27H33FNO3P/c1-27(2,33-25-13-12-21(28)14-20(25)17-29(3)4)23-15-22(30-5)16-24(31-6)26(23)32-18-19-10-8-7-9-11-19/h7-16,33H,17-18H2,1-6H3
InChIKeyNSBKNFMDJGMZFU-UHFFFAOYSA-N
MW469.54 g/mol
LogP5.72
Rot. Bonds10

About 1-[2-[2-(3,5-dimethoxy-2-phenylmethoxyphenyl)propan-2-ylphosphanyl]-5-fluorophenyl]-N,N-dimethylmethanamine

1-[2-[2-(3,5-dimethoxy-2-phenylmethoxyphenyl)propan-2-ylphosphanyl]-5-fluorophenyl]-N,N-dimethylmethanamine (PubChem CID 163816848) has the molecular formula C27H33FNO3P and a molecular weight of 469.54 g/mol. Its IUPAC name is 1-[2-[2-(3,5-dimethoxy-2-phenylmethoxyphenyl)propan-2-ylphosphanyl]-5-fluorophenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-[2-(3,5-dimethoxy-2-phenylmethoxyphenyl)propan-2-ylphosphanyl]-5-fluorophenyl]-N,N-dimethylmethanamine
PubChem CID163816848
Molecular FormulaC27H33FNO3P
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name1-[2-[2-(3,5-dimethoxy-2-phenylmethoxyphenyl)propan-2-ylphosphanyl]-5-fluorophenyl]-N,N-dimethylmethanamine
SMILESCOc1cc(OC)c(OCc2ccccc2)c(C(C)(C)Pc2ccc(F)cc2CN(C)C)c1
InChIInChI=1S/C27H33FNO3P/c1-27(2,33-25-13-12-21(28)14-20(25)17-29(3)4)23-15-22(30-5)16-24(31-6)26(23)32-18-19-10-8-7-9-11-19/h7-16,33H,17-18H2,1-6H3
InChIKeyNSBKNFMDJGMZFU-UHFFFAOYSA-N
XLogP5.72
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.72
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-(5-methoxy-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine
CID 71191834
2-[1-(3,5-dimethoxy-2-phenylmethoxyphenyl)propylphosphanyl]-5-fluoro-N,N-dimethylaniline
CID 71040133
2-(3,5-dimethoxy-2-phenylmethoxyphenyl)butan-2-yl-methylphosphane
CID 71039658
(5-fluoro-3-methoxy-2-phenylmethoxyphenyl)boronic acid
CID 164896021
1-[2-[3-(3,5-dimethoxy-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]phenyl]ethanone
CID 71191558
(3,5-dimethoxy-4-phenylmethoxyphenoxy)boronic acid
CID 22933086
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-[2-(3-methoxy-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]benzaldehyde
CID 88969071
1-(5-methoxy-4-phenylmethoxy-1H-indol-3-yl)-N,N-dimethylmethanamine
CID 121230870
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
1-(4-fluorophenyl)-N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]methanamine;hydrochloride
CID 17292639
N-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 43471952

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3,5-dimethoxy-2-phenylmethoxyphenyl)propan-2-ylphosphanyl]-5-fluorophenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-[2-(3,5-dimethoxy-2-phenylmethoxyphenyl)propan-2-ylphosphanyl]-5-fluorophenyl]-N,N-dimethylmethanamine (CID 163816848) is 1-[2-[2-(3,5-dimethoxy-2-phenylmethoxyphenyl)propan-2-ylphosphanyl]-5-fluorophenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-[2-(3,5-dimethoxy-2-phenylmethoxyphenyl)propan-2-ylphosphanyl]-5-fluorophenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-[2-(3,5-dimethoxy-2-phenylmethoxyphenyl)propan-2-ylphosphanyl]-5-fluorophenyl]-N,N-dimethylmethanamine is COc1cc(OC)c(OCc2ccccc2)c(C(C)(C)Pc2ccc(F)cc2CN(C)C)c1.
What is the InChIKey of 1-[2-[2-(3,5-dimethoxy-2-phenylmethoxyphenyl)propan-2-ylphosphanyl]-5-fluorophenyl]-N,N-dimethylmethanamine?
The InChIKey is NSBKNFMDJGMZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FNO3P/c1-27(2,33-25-13-12-21(28)14-20(25)17-29(3)4)23-15-22(30-5)16-24(31-6)26(23)32-18-19-10-8-7-9-11-19/h7-16,33H,17-18H2,1-6H3.
What are the key properties of 1-[2-[2-(3,5-dimethoxy-2-phenylmethoxyphenyl)propan-2-ylphosphanyl]-5-fluorophenyl]-N,N-dimethylmethanamine?
1-[2-[2-(3,5-dimethoxy-2-phenylmethoxyphenyl)propan-2-ylphosphanyl]-5-fluorophenyl]-N,N-dimethylmethanamine has a molecular weight of 469.54 g/mol, XLogP of 5.72, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3,5-dimethoxy-2-phenylmethoxyphenyl)propan-2-ylphosphanyl]-5-fluorophenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 163816848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).