methyl 4-cyano-5-[2-(2,4-dichlorophenoxy)propanoylamino]-2-methylfuran-3-carboxylate

C17H14Cl2N2O5 — CID 108733889

IUPACmethyl 4-cyano-5-[2-(2,4-dichlorophenoxy)propanoylamino]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)c1C#N
InChIInChI=1S/C17H14Cl2N2O5/c1-8-14(17(23)24-3)11(7-20)16(26-8)21-15(22)9(2)25-13-5-4-10(18)6-12(13)19/h4-6,9H,1-3H3,(H,21,22)
InChIKeyXTCODVJJLUQBAY-UHFFFAOYSA-N
MW397.21 g/mol
LogP3.96
Rot. Bonds5

About methyl 4-cyano-5-[2-(2,4-dichlorophenoxy)propanoylamino]-2-methylfuran-3-carboxylate

methyl 4-cyano-5-[2-(2,4-dichlorophenoxy)propanoylamino]-2-methylfuran-3-carboxylate (PubChem CID 108733889) has the molecular formula C17H14Cl2N2O5 and a molecular weight of 397.21 g/mol. Its IUPAC name is methyl 4-cyano-5-[2-(2,4-dichlorophenoxy)propanoylamino]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-5-[2-(2,4-dichlorophenoxy)propanoylamino]-2-methylfuran-3-carboxylate
PubChem CID108733889
Molecular FormulaC17H14Cl2N2O5
Molecular Weight397.21 g/mol
Exact Mass396.03
IUPAC Namemethyl 4-cyano-5-[2-(2,4-dichlorophenoxy)propanoylamino]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)c1C#N
InChIInChI=1S/C17H14Cl2N2O5/c1-8-14(17(23)24-3)11(7-20)16(26-8)21-15(22)9(2)25-13-5-4-10(18)6-12(13)19/h4-6,9H,1-3H3,(H,21,22)
InChIKeyXTCODVJJLUQBAY-UHFFFAOYSA-N
XLogP3.96
TPSA101.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.21
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-5-methylfuran-3,4-dicarboxylate
CID 108739404
ethyl 4-carbamoyl-5-[2-(2,4-dichlorophenoxy)propanoylamino]-2-methylfuran-3-carboxylate
CID 108733677
methyl 5-(2-chloropropanoylamino)-4-cyano-2-methylfuran-3-carboxylate
CID 108733953
dimethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 3625015
methyl 2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7289997
methyl 4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoate
CID 1010111
methyl 5-[(2-chloro-6-fluorobenzoyl)amino]-4-cyano-2-methylfuran-3-carboxylate
CID 108733932
methyl 3-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylbenzoate
CID 2122611
methyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]benzoate
CID 2807434
(2R)-N-(4-acetamidophenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 1010932
N-[4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]phenyl]-2-methylpropanamide
CID 1293450
(2S)-2-(2,4-dichlorophenoxy)-N-(2,6-dimethylphenyl)propanamide
CID 6922800

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-5-[2-(2,4-dichlorophenoxy)propanoylamino]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 4-cyano-5-[2-(2,4-dichlorophenoxy)propanoylamino]-2-methylfuran-3-carboxylate (CID 108733889) is methyl 4-cyano-5-[2-(2,4-dichlorophenoxy)propanoylamino]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 4-cyano-5-[2-(2,4-dichlorophenoxy)propanoylamino]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 4-cyano-5-[2-(2,4-dichlorophenoxy)propanoylamino]-2-methylfuran-3-carboxylate is COC(=O)c1c(C)oc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)c1C#N.
What is the InChIKey of methyl 4-cyano-5-[2-(2,4-dichlorophenoxy)propanoylamino]-2-methylfuran-3-carboxylate?
The InChIKey is XTCODVJJLUQBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O5/c1-8-14(17(23)24-3)11(7-20)16(26-8)21-15(22)9(2)25-13-5-4-10(18)6-12(13)19/h4-6,9H,1-3H3,(H,21,22).
What are the key properties of methyl 4-cyano-5-[2-(2,4-dichlorophenoxy)propanoylamino]-2-methylfuran-3-carboxylate?
methyl 4-cyano-5-[2-(2,4-dichlorophenoxy)propanoylamino]-2-methylfuran-3-carboxylate has a molecular weight of 397.21 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-5-[2-(2,4-dichlorophenoxy)propanoylamino]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 108733889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).