(5R)-5-[(R)-(2-hydroxyanilino)-(3-methylphenyl)methyl]-5-methylfuran-2-one

C19H19NO3 — CID 135064695

IUPAC(5R)-5-[(R)-(2-hydroxyanilino)-(3-methylphenyl)methyl]-5-methylfuran-2-one
SMILESCc1cccc([C@@H](Nc2ccccc2O)[C@@]2(C)C=CC(=O)O2)c1
InChIInChI=1S/C19H19NO3/c1-13-6-5-7-14(12-13)18(19(2)11-10-17(22)23-19)20-15-8-3-4-9-16(15)21/h3-12,18,20-21H,1-2H3/t18-,19-/m1/s1
InChIKeyAGTFBHVWRCNVEW-RTBURBONSA-N
MW309.37 g/mol
LogP3.73
Rot. Bonds4

About (5R)-5-[(R)-(2-hydroxyanilino)-(3-methylphenyl)methyl]-5-methylfuran-2-one

(5R)-5-[(R)-(2-hydroxyanilino)-(3-methylphenyl)methyl]-5-methylfuran-2-one (PubChem CID 135064695) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (5R)-5-[(R)-(2-hydroxyanilino)-(3-methylphenyl)methyl]-5-methylfuran-2-one.

Molecular Properties

Compound Name(5R)-5-[(R)-(2-hydroxyanilino)-(3-methylphenyl)methyl]-5-methylfuran-2-one
PubChem CID135064695
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(5R)-5-[(R)-(2-hydroxyanilino)-(3-methylphenyl)methyl]-5-methylfuran-2-one
SMILESCc1cccc([C@@H](Nc2ccccc2O)[C@@]2(C)C=CC(=O)O2)c1
InChIInChI=1S/C19H19NO3/c1-13-6-5-7-14(12-13)18(19(2)11-10-17(22)23-19)20-15-8-3-4-9-16(15)21/h3-12,18,20-21H,1-2H3/t18-,19-/m1/s1
InChIKeyAGTFBHVWRCNVEW-RTBURBONSA-N
XLogP3.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(2R)-2-hydroxy-2-(3-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 102218337
methyl 2-(2-methylanilino)-2-(3-methylphenyl)acetate
CID 60992633
5-[hydroxy-(3-methylphenyl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 79015068
1-[methylamino-(3-methylphenyl)methyl]cyclopropan-1-amine
CID 116961273
2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-methylphenyl)-2-oxoacetamide
CID 108504732
2-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 51284419
methyl 2-anilino-2-(3-methylphenyl)acetate
CID 54889768
1,1-bis(3-methylphenyl)propan-2-one;ethane
CID 145153760
N-methyl-1-(1-methylcyclopentyl)-1-(3-methylphenyl)methanamine
CID 115790477
3-[amino-(3-methylphenyl)methyl]oxetane-3-carboxylic acid
CID 116944657
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
N-methyl-1-(1-methylcyclohexyl)-1-(3-methylphenyl)methanamine
CID 106829804

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(R)-(2-hydroxyanilino)-(3-methylphenyl)methyl]-5-methylfuran-2-one?
The IUPAC name of (5R)-5-[(R)-(2-hydroxyanilino)-(3-methylphenyl)methyl]-5-methylfuran-2-one (CID 135064695) is (5R)-5-[(R)-(2-hydroxyanilino)-(3-methylphenyl)methyl]-5-methylfuran-2-one.
What is the SMILES notation for (5R)-5-[(R)-(2-hydroxyanilino)-(3-methylphenyl)methyl]-5-methylfuran-2-one?
The canonical SMILES for (5R)-5-[(R)-(2-hydroxyanilino)-(3-methylphenyl)methyl]-5-methylfuran-2-one is Cc1cccc([C@@H](Nc2ccccc2O)[C@@]2(C)C=CC(=O)O2)c1.
What is the InChIKey of (5R)-5-[(R)-(2-hydroxyanilino)-(3-methylphenyl)methyl]-5-methylfuran-2-one?
The InChIKey is AGTFBHVWRCNVEW-RTBURBONSA-N. The full InChI is InChI=1S/C19H19NO3/c1-13-6-5-7-14(12-13)18(19(2)11-10-17(22)23-19)20-15-8-3-4-9-16(15)21/h3-12,18,20-21H,1-2H3/t18-,19-/m1/s1.
What are the key properties of (5R)-5-[(R)-(2-hydroxyanilino)-(3-methylphenyl)methyl]-5-methylfuran-2-one?
(5R)-5-[(R)-(2-hydroxyanilino)-(3-methylphenyl)methyl]-5-methylfuran-2-one has a molecular weight of 309.37 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(R)-(2-hydroxyanilino)-(3-methylphenyl)methyl]-5-methylfuran-2-one is sourced from PubChem (CID 135064695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).