[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate

C21H17Cl2NO5 — CID 16519018

IUPAC[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
SMILESCC(OC(=O)c1ccc(COc2ccccc2)o1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H17Cl2NO5/c1-13(20(25)24-18-11-14(22)7-9-17(18)23)28-21(26)19-10-8-16(29-19)12-27-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,24,25)
InChIKeyPYVXXIGFTYZYGT-UHFFFAOYSA-N
MW434.28 g/mol
LogP5.35
Rot. Bonds7

About [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate (PubChem CID 16519018) has the molecular formula C21H17Cl2NO5 and a molecular weight of 434.28 g/mol. Its IUPAC name is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate.

Molecular Properties

Compound Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
PubChem CID16519018
Molecular FormulaC21H17Cl2NO5
Molecular Weight434.28 g/mol
Exact Mass433.05
IUPAC Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
SMILESCC(OC(=O)c1ccc(COc2ccccc2)o1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H17Cl2NO5/c1-13(20(25)24-18-11-14(22)7-9-17(18)23)28-21(26)19-10-8-16(29-19)12-27-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,24,25)
InChIKeyPYVXXIGFTYZYGT-UHFFFAOYSA-N
XLogP5.35
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.28
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7893043
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 16519015
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 8857948
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 46794035
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7893045
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate
CID 8738169
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate
CID 8738170
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 8857975
(2R)-N-(2,5-dichlorophenyl)-2-phenoxypropanamide
CID 7723452
N-(2-chlorophenyl)-5-(phenoxymethyl)furan-2-carboxamide
CID 7679417
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 40651403
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678644

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate?
The IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate (CID 16519018) is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate.
What is the SMILES notation for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate?
The canonical SMILES for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate is CC(OC(=O)c1ccc(COc2ccccc2)o1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate?
The InChIKey is PYVXXIGFTYZYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO5/c1-13(20(25)24-18-11-14(22)7-9-17(18)23)28-21(26)19-10-8-16(29-19)12-27-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,24,25).
What are the key properties of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate?
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate has a molecular weight of 434.28 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate is sourced from PubChem (CID 16519018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).