methyl 3-[(4-hydroxy-2,5-dimethylanilino)methyl]furan-2-carboxylate

C15H17NO4 — CID 106954118

IUPACmethyl 3-[(4-hydroxy-2,5-dimethylanilino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNc1cc(C)c(O)cc1C
InChIInChI=1S/C15H17NO4/c1-9-7-13(17)10(2)6-12(9)16-8-11-4-5-20-14(11)15(18)19-3/h4-7,16-17H,8H2,1-3H3
InChIKeyXMYHKYLFHKQXDH-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.00
Rot. Bonds4

About methyl 3-[(4-hydroxy-2,5-dimethylanilino)methyl]furan-2-carboxylate

methyl 3-[(4-hydroxy-2,5-dimethylanilino)methyl]furan-2-carboxylate (PubChem CID 106954118) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl 3-[(4-hydroxy-2,5-dimethylanilino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-hydroxy-2,5-dimethylanilino)methyl]furan-2-carboxylate
PubChem CID106954118
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl 3-[(4-hydroxy-2,5-dimethylanilino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNc1cc(C)c(O)cc1C
InChIInChI=1S/C15H17NO4/c1-9-7-13(17)10(2)6-12(9)16-8-11-4-5-20-14(11)15(18)19-3/h4-7,16-17H,8H2,1-3H3
InChIKeyXMYHKYLFHKQXDH-UHFFFAOYSA-N
XLogP3.00
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(4-chloro-2-methylanilino)methyl]furan-2-carboxylate
CID 43766587
methyl 3-[(2-methoxycarbonylanilino)methyl]furan-2-carboxylate
CID 43774551
methyl 3-[(2-ethylanilino)methyl]furan-2-carboxylate
CID 43425518
methyl 3-[(2,5-difluoroanilino)methyl]furan-2-carboxylate
CID 43759661
methyl 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylate
CID 63332980
methyl 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylate
CID 102853126
methyl 3-[(2-ethyl-6-methylanilino)methyl]furan-2-carboxylate
CID 60924016
methyl 3-[(2-cyanoanilino)methyl]furan-2-carboxylate
CID 43425461
methyl 3-[(5-carbamoyl-2-fluoroanilino)methyl]furan-2-carboxylate
CID 43783764
methyl 3-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate
CID 60935939
methyl 3-[[2-(ethoxymethyl)anilino]methyl]furan-2-carboxylate
CID 43792103
methyl 3-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carboxylate
CID 113350256

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-hydroxy-2,5-dimethylanilino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(4-hydroxy-2,5-dimethylanilino)methyl]furan-2-carboxylate (CID 106954118) is methyl 3-[(4-hydroxy-2,5-dimethylanilino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-hydroxy-2,5-dimethylanilino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(4-hydroxy-2,5-dimethylanilino)methyl]furan-2-carboxylate is COC(=O)c1occc1CNc1cc(C)c(O)cc1C.
What is the InChIKey of methyl 3-[(4-hydroxy-2,5-dimethylanilino)methyl]furan-2-carboxylate?
The InChIKey is XMYHKYLFHKQXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-9-7-13(17)10(2)6-12(9)16-8-11-4-5-20-14(11)15(18)19-3/h4-7,16-17H,8H2,1-3H3.
What are the key properties of methyl 3-[(4-hydroxy-2,5-dimethylanilino)methyl]furan-2-carboxylate?
methyl 3-[(4-hydroxy-2,5-dimethylanilino)methyl]furan-2-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-hydroxy-2,5-dimethylanilino)methyl]furan-2-carboxylate is sourced from PubChem (CID 106954118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).