[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] furan-3-carboxylate

C18H19NO5 — CID 46648836

IUPAC[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] furan-3-carboxylate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)c2ccoc2)cc1
InChIInChI=1S/C18H19NO5/c1-12(2)9-17(21)19-15-5-3-13(4-6-15)16(20)11-24-18(22)14-7-8-23-10-14/h3-8,10,12H,9,11H2,1-2H3,(H,19,21)
InChIKeyPFZLDONWFRAJFP-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.30
Rot. Bonds7

About [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] furan-3-carboxylate

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] furan-3-carboxylate (PubChem CID 46648836) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] furan-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] furan-3-carboxylate
PubChem CID46648836
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] furan-3-carboxylate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)c2ccoc2)cc1
InChIInChI=1S/C18H19NO5/c1-12(2)9-17(21)19-15-5-3-13(4-6-15)16(20)11-24-18(22)14-7-8-23-10-14/h3-8,10,12H,9,11H2,1-2H3,(H,19,21)
InChIKeyPFZLDONWFRAJFP-UHFFFAOYSA-N
XLogP3.30
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate
CID 7971861
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-chlorobenzoate
CID 7797215
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808244
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7988018
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate
CID 7663009
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9065062
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7760486
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 27727999
cis-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020252
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 46826151
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228533
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306427

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] furan-3-carboxylate?
The IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] furan-3-carboxylate (CID 46648836) is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] furan-3-carboxylate.
What is the SMILES notation for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] furan-3-carboxylate?
The canonical SMILES for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] furan-3-carboxylate is CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)c2ccoc2)cc1.
What is the InChIKey of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] furan-3-carboxylate?
The InChIKey is PFZLDONWFRAJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-12(2)9-17(21)19-15-5-3-13(4-6-15)16(20)11-24-18(22)14-7-8-23-10-14/h3-8,10,12H,9,11H2,1-2H3,(H,19,21).
What are the key properties of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] furan-3-carboxylate?
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] furan-3-carboxylate has a molecular weight of 329.35 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] furan-3-carboxylate is sourced from PubChem (CID 46648836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).