ethyl 2-[N-[(4-chlorophenyl)methyl]-2-methylanilino]-4-hydroxyfuran-3-carboxylate

C21H20ClNO4 — CID 91372856

IUPACethyl 2-[N-[(4-chlorophenyl)methyl]-2-methylanilino]-4-hydroxyfuran-3-carboxylate
SMILESCCOC(=O)c1c(O)coc1N(Cc1ccc(Cl)cc1)c1ccccc1C
InChIInChI=1S/C21H20ClNO4/c1-3-26-21(25)19-18(24)13-27-20(19)23(17-7-5-4-6-14(17)2)12-15-8-10-16(22)11-9-15/h4-11,13,24H,3,12H2,1-2H3
InChIKeyNMULOSRHCLYBCC-UHFFFAOYSA-N
MW385.85 g/mol
LogP5.46
Rot. Bonds6

About ethyl 2-[N-[(4-chlorophenyl)methyl]-2-methylanilino]-4-hydroxyfuran-3-carboxylate

ethyl 2-[N-[(4-chlorophenyl)methyl]-2-methylanilino]-4-hydroxyfuran-3-carboxylate (PubChem CID 91372856) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is ethyl 2-[N-[(4-chlorophenyl)methyl]-2-methylanilino]-4-hydroxyfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[N-[(4-chlorophenyl)methyl]-2-methylanilino]-4-hydroxyfuran-3-carboxylate
PubChem CID91372856
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Nameethyl 2-[N-[(4-chlorophenyl)methyl]-2-methylanilino]-4-hydroxyfuran-3-carboxylate
SMILESCCOC(=O)c1c(O)coc1N(Cc1ccc(Cl)cc1)c1ccccc1C
InChIInChI=1S/C21H20ClNO4/c1-3-26-21(25)19-18(24)13-27-20(19)23(17-7-5-4-6-14(17)2)12-15-8-10-16(22)11-9-15/h4-11,13,24H,3,12H2,1-2H3
InChIKeyNMULOSRHCLYBCC-UHFFFAOYSA-N
XLogP5.46
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.85
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-[(4-chlorophenyl)methyl]-2-methylanilino]-4-hydroxyfuran-3-carboxylate?
The IUPAC name of ethyl 2-[N-[(4-chlorophenyl)methyl]-2-methylanilino]-4-hydroxyfuran-3-carboxylate (CID 91372856) is ethyl 2-[N-[(4-chlorophenyl)methyl]-2-methylanilino]-4-hydroxyfuran-3-carboxylate.
What is the SMILES notation for ethyl 2-[N-[(4-chlorophenyl)methyl]-2-methylanilino]-4-hydroxyfuran-3-carboxylate?
The canonical SMILES for ethyl 2-[N-[(4-chlorophenyl)methyl]-2-methylanilino]-4-hydroxyfuran-3-carboxylate is CCOC(=O)c1c(O)coc1N(Cc1ccc(Cl)cc1)c1ccccc1C.
What is the InChIKey of ethyl 2-[N-[(4-chlorophenyl)methyl]-2-methylanilino]-4-hydroxyfuran-3-carboxylate?
The InChIKey is NMULOSRHCLYBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-3-26-21(25)19-18(24)13-27-20(19)23(17-7-5-4-6-14(17)2)12-15-8-10-16(22)11-9-15/h4-11,13,24H,3,12H2,1-2H3.
What are the key properties of ethyl 2-[N-[(4-chlorophenyl)methyl]-2-methylanilino]-4-hydroxyfuran-3-carboxylate?
ethyl 2-[N-[(4-chlorophenyl)methyl]-2-methylanilino]-4-hydroxyfuran-3-carboxylate has a molecular weight of 385.85 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-[(4-chlorophenyl)methyl]-2-methylanilino]-4-hydroxyfuran-3-carboxylate is sourced from PubChem (CID 91372856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).