N-[(S)-diphenylphosphoryl(furan-2-yl)methyl]-4-methoxyaniline

C24H22NO3P — CID 98528394

IUPACN-[(S)-diphenylphosphoryl(furan-2-yl)methyl]-4-methoxyaniline
SMILESCOc1ccc(N[C@H](c2ccco2)P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H22NO3P/c1-27-20-16-14-19(15-17-20)25-24(23-13-8-18-28-23)29(26,21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-18,24-25H,1H3/t24-/m0/s1
InChIKeyUXEZVBCVSICRIX-DEOSSOPVSA-N
MW403.42 g/mol
LogP5.41
Rot. Bonds7

About N-[(S)-diphenylphosphoryl(furan-2-yl)methyl]-4-methoxyaniline

N-[(S)-diphenylphosphoryl(furan-2-yl)methyl]-4-methoxyaniline (PubChem CID 98528394) has the molecular formula C24H22NO3P and a molecular weight of 403.42 g/mol. Its IUPAC name is N-[(S)-diphenylphosphoryl(furan-2-yl)methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(S)-diphenylphosphoryl(furan-2-yl)methyl]-4-methoxyaniline
PubChem CID98528394
Molecular FormulaC24H22NO3P
Molecular Weight403.42 g/mol
Exact Mass403.13
IUPAC NameN-[(S)-diphenylphosphoryl(furan-2-yl)methyl]-4-methoxyaniline
SMILESCOc1ccc(N[C@H](c2ccco2)P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H22NO3P/c1-27-20-16-14-19(15-17-20)25-24(23-13-8-18-28-23)29(26,21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-18,24-25H,1H3/t24-/m0/s1
InChIKeyUXEZVBCVSICRIX-DEOSSOPVSA-N
XLogP5.41
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.42
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[dimethoxyphosphoryl-(4-methoxyphenyl)methyl]aniline
CID 3558398
2-[furan-2-yl-(4-methoxyanilino)methyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one
CID 101489127
N-[(1R,2R,3R)-3-(furan-2-yl)-2-nitro-1-phenylpentyl]-4-methoxyaniline
CID 53231596
N-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]furan-2-carboxamide
CID 984908
1-[chloro(diphenylphosphoryl)methyl]-4-methoxybenzene
CID 11002796
N-[(S)-[(2S)-2,3-dihydro-1H-indol-2-yl]-(furan-2-yl)methyl]-4-methoxyaniline
CID 71490211
2-[bis(4-methoxyphenyl)methylamino]-2-(furan-2-yl)acetaldehyde
CID 86668853
(1S,2S)-2-diphenylphosphoryl-1-(4-methoxyphenyl)propan-1-ol
CID 13152614
2-diphenylphosphoryl-1-(4-methoxyphenyl)propan-1-one
CID 13203114
N-[bis[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]phosphinothioyl-(furan-2-yl)methyl]aniline
CID 132533090
(1S)-N-[1-(furan-2-yl)ethyl]-1-(4-methoxyphenyl)ethanamine
CID 81371559
(1R,2R)-2-(4-methoxyanilino)-1,2-diphenylethanol
CID 102584488

Frequently Asked Questions

What is the IUPAC name of N-[(S)-diphenylphosphoryl(furan-2-yl)methyl]-4-methoxyaniline?
The IUPAC name of N-[(S)-diphenylphosphoryl(furan-2-yl)methyl]-4-methoxyaniline (CID 98528394) is N-[(S)-diphenylphosphoryl(furan-2-yl)methyl]-4-methoxyaniline.
What is the SMILES notation for N-[(S)-diphenylphosphoryl(furan-2-yl)methyl]-4-methoxyaniline?
The canonical SMILES for N-[(S)-diphenylphosphoryl(furan-2-yl)methyl]-4-methoxyaniline is COc1ccc(N[C@H](c2ccco2)P(=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[(S)-diphenylphosphoryl(furan-2-yl)methyl]-4-methoxyaniline?
The InChIKey is UXEZVBCVSICRIX-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H22NO3P/c1-27-20-16-14-19(15-17-20)25-24(23-13-8-18-28-23)29(26,21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-18,24-25H,1H3/t24-/m0/s1.
What are the key properties of N-[(S)-diphenylphosphoryl(furan-2-yl)methyl]-4-methoxyaniline?
N-[(S)-diphenylphosphoryl(furan-2-yl)methyl]-4-methoxyaniline has a molecular weight of 403.42 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-diphenylphosphoryl(furan-2-yl)methyl]-4-methoxyaniline is sourced from PubChem (CID 98528394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).