(2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-4-methyl-2H-furan-5-one

C19H19NO3 — CID 100993365

IUPAC(2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-4-methyl-2H-furan-5-one
SMILESCOc1ccc(N[C@@H](c2ccccc2)[C@H]2C=C(C)C(=O)O2)cc1
InChIInChI=1S/C19H19NO3/c1-13-12-17(23-19(13)21)18(14-6-4-3-5-7-14)20-15-8-10-16(22-2)11-9-15/h3-12,17-18,20H,1-2H3/t17-,18+/m1/s1
InChIKeyAZRYIMDXCHIFKC-MSOLQXFVSA-N
MW309.37 g/mol
LogP3.72
Rot. Bonds5

About (2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-4-methyl-2H-furan-5-one

(2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-4-methyl-2H-furan-5-one (PubChem CID 100993365) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-4-methyl-2H-furan-5-one
PubChem CID100993365
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-4-methyl-2H-furan-5-one
SMILESCOc1ccc(N[C@@H](c2ccccc2)[C@H]2C=C(C)C(=O)O2)cc1
InChIInChI=1S/C19H19NO3/c1-13-12-17(23-19(13)21)18(14-6-4-3-5-7-14)20-15-8-10-16(22-2)11-9-15/h3-12,17-18,20H,1-2H3/t17-,18+/m1/s1
InChIKeyAZRYIMDXCHIFKC-MSOLQXFVSA-N
XLogP3.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.72
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-[(4-methoxyanilino)-phenylmethyl]cycloheptan-1-one
CID 101057458
4-methoxy-N-[(R)-(4-methylphenyl)-[(2S)-3-oxo-1,3λ4-benzoxathiol-2-yl]methyl]aniline
CID 101208168
N-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxyaniline
CID 11219419
N-[cyclopropyl-(4-methylphenyl)methyl]-4-methoxyaniline
CID 43765997
5-[(4-bromoanilino)-(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 21231607
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504
(1R,2R)-2-(4-methoxyanilino)-1,2-diphenylethanol
CID 102584488
(1R)-2-(4-methoxyanilino)-1-phenylpropan-1-ol
CID 102174473
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium
CID 9248614
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium
CID 9248610
N-[(R)-[(2S)-5,6-dimethoxy-2,3-dihydro-1H-indol-2-yl]-phenylmethyl]-4-methoxyaniline
CID 71490438
methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 102470524

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-4-methyl-2H-furan-5-one?
The IUPAC name of (2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-4-methyl-2H-furan-5-one (CID 100993365) is (2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-4-methyl-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-4-methyl-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-4-methyl-2H-furan-5-one is COc1ccc(N[C@@H](c2ccccc2)[C@H]2C=C(C)C(=O)O2)cc1.
What is the InChIKey of (2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-4-methyl-2H-furan-5-one?
The InChIKey is AZRYIMDXCHIFKC-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H19NO3/c1-13-12-17(23-19(13)21)18(14-6-4-3-5-7-14)20-15-8-10-16(22-2)11-9-15/h3-12,17-18,20H,1-2H3/t17-,18+/m1/s1.
What are the key properties of (2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-4-methyl-2H-furan-5-one?
(2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-4-methyl-2H-furan-5-one has a molecular weight of 309.37 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-4-methyl-2H-furan-5-one is sourced from PubChem (CID 100993365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).