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

C15H13Cl2NO4 — CID 46794035

IUPAC[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
SMILESCc1ccc(C(=O)OC(C)C(=O)Nc2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C15H13Cl2NO4/c1-8-3-6-13(21-8)15(20)22-9(2)14(19)18-12-7-10(16)4-5-11(12)17/h3-7,9H,1-2H3,(H,18,19)
InChIKeyKCMMNAOMQFDOHY-UHFFFAOYSA-N
MW342.18 g/mol
LogP4.08
Rot. Bonds4

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

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate (PubChem CID 46794035) has the molecular formula C15H13Cl2NO4 and a molecular weight of 342.18 g/mol. Its IUPAC name is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate.

Molecular Properties

Compound Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
PubChem CID46794035
Molecular FormulaC15H13Cl2NO4
Molecular Weight342.18 g/mol
Exact Mass341.02
IUPAC Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
SMILESCc1ccc(C(=O)OC(C)C(=O)Nc2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C15H13Cl2NO4/c1-8-3-6-13(21-8)15(20)22-9(2)14(19)18-12-7-10(16)4-5-11(12)17/h3-7,9H,1-2H3,(H,18,19)
InChIKeyKCMMNAOMQFDOHY-UHFFFAOYSA-N
XLogP4.08
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 16519018
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 42902660
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2626127
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 7771423
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 7771425
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 16505344
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 8534023
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 16529440
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 3389681
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 42034256
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017552
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580128

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate?
The IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate (CID 46794035) is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate.
What is the SMILES notation for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate?
The canonical SMILES for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate is Cc1ccc(C(=O)OC(C)C(=O)Nc2cc(Cl)ccc2Cl)o1.
What is the InChIKey of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate?
The InChIKey is KCMMNAOMQFDOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO4/c1-8-3-6-13(21-8)15(20)22-9(2)14(19)18-12-7-10(16)4-5-11(12)17/h3-7,9H,1-2H3,(H,18,19).
What are the key properties of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate?
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate has a molecular weight of 342.18 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate is sourced from PubChem (CID 46794035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).