2-[furan-2-yl-(4-methoxyanilino)methyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one

C24H23NO3 — CID 101489127

IUPAC2-[furan-2-yl-(4-methoxyanilino)methyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one
SMILESCOc1ccc(NC(C2=C(c3ccccc3)C(C)(C)C2=O)c2ccco2)cc1
InChIInChI=1S/C24H23NO3/c1-24(2)21(16-8-5-4-6-9-16)20(23(24)26)22(19-10-7-15-28-19)25-17-11-13-18(27-3)14-12-17/h4-15,22,25H,1-3H3
InChIKeyDSNOQJXWVWCNHS-UHFFFAOYSA-N
MW373.45 g/mol
LogP5.50
Rot. Bonds6

About 2-[furan-2-yl-(4-methoxyanilino)methyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one

2-[furan-2-yl-(4-methoxyanilino)methyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one (PubChem CID 101489127) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-[furan-2-yl-(4-methoxyanilino)methyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one.

Molecular Properties

Compound Name2-[furan-2-yl-(4-methoxyanilino)methyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one
PubChem CID101489127
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Name2-[furan-2-yl-(4-methoxyanilino)methyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one
SMILESCOc1ccc(NC(C2=C(c3ccccc3)C(C)(C)C2=O)c2ccco2)cc1
InChIInChI=1S/C24H23NO3/c1-24(2)21(16-8-5-4-6-9-16)20(23(24)26)22(19-10-7-15-28-19)25-17-11-13-18(27-3)14-12-17/h4-15,22,25H,1-3H3
InChIKeyDSNOQJXWVWCNHS-UHFFFAOYSA-N
XLogP5.50
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.45
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(S)-(4-methoxyanilino)-thiophen-2-ylmethyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one
CID 102195292
N-[(S)-diphenylphosphoryl(furan-2-yl)methyl]-4-methoxyaniline
CID 98528394
7-[furan-2-yl-(4-methoxyanilino)methyl]-2-methylquinolin-8-ol
CID 19232894
N-[(1R,2R,3R)-3-(furan-2-yl)-2-nitro-1-phenylpentyl]-4-methoxyaniline
CID 53231596
2-[bis(4-methoxyphenyl)methylamino]-2-(furan-2-yl)acetaldehyde
CID 86668853
N-[furan-2-yl(phenyl)methyl]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 134029296
(2S)-2-[[(R)-furan-2-yl(phenyl)methyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 8755264
N-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]furan-2-carboxamide
CID 984908
methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 102470524
N-(4-methoxyphenyl)-4-phenylaniline
CID 57004376
N-[(S)-[(2S)-2,3-dihydro-1H-indol-2-yl]-(furan-2-yl)methyl]-4-methoxyaniline
CID 71490211
4,4-dimethyl-2,3-diphenylcyclobut-2-en-1-one
CID 13382755

Frequently Asked Questions

What is the IUPAC name of 2-[furan-2-yl-(4-methoxyanilino)methyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one?
The IUPAC name of 2-[furan-2-yl-(4-methoxyanilino)methyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one (CID 101489127) is 2-[furan-2-yl-(4-methoxyanilino)methyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one.
What is the SMILES notation for 2-[furan-2-yl-(4-methoxyanilino)methyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one?
The canonical SMILES for 2-[furan-2-yl-(4-methoxyanilino)methyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one is COc1ccc(NC(C2=C(c3ccccc3)C(C)(C)C2=O)c2ccco2)cc1.
What is the InChIKey of 2-[furan-2-yl-(4-methoxyanilino)methyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one?
The InChIKey is DSNOQJXWVWCNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3/c1-24(2)21(16-8-5-4-6-9-16)20(23(24)26)22(19-10-7-15-28-19)25-17-11-13-18(27-3)14-12-17/h4-15,22,25H,1-3H3.
What are the key properties of 2-[furan-2-yl-(4-methoxyanilino)methyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one?
2-[furan-2-yl-(4-methoxyanilino)methyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one has a molecular weight of 373.45 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[furan-2-yl-(4-methoxyanilino)methyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one is sourced from PubChem (CID 101489127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).