[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate

C14H10BrCl2NO4 — CID 5123000

IUPAC[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
SMILESCC(OC(=O)c1ccc(Br)o1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H10BrCl2NO4/c1-7(21-14(20)11-2-3-12(15)22-11)13(19)18-10-5-8(16)4-9(17)6-10/h2-7H,1H3,(H,18,19)
InChIKeyMZQBHDVJEWRARP-UHFFFAOYSA-N
MW407.05 g/mol
LogP4.53
Rot. Bonds4

About [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate

[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate (PubChem CID 5123000) has the molecular formula C14H10BrCl2NO4 and a molecular weight of 407.05 g/mol. Its IUPAC name is [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
PubChem CID5123000
Molecular FormulaC14H10BrCl2NO4
Molecular Weight407.05 g/mol
Exact Mass404.92
IUPAC Name[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
SMILESCC(OC(=O)c1ccc(Br)o1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H10BrCl2NO4/c1-7(21-14(20)11-2-3-12(15)22-11)13(19)18-10-5-8(16)4-9(17)6-10/h2-7H,1H3,(H,18,19)
InChIKeyMZQBHDVJEWRARP-UHFFFAOYSA-N
XLogP4.53
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.05
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 3677015
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 2573897
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 3389681
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-bromofuran-2-carboxylate
CID 7716872
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 46618582
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 18777352
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7796753
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 2628765
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3,4,5-trihydroxybenzoate
CID 23996367
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803767
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 46794035
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751650

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
The IUPAC name of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate (CID 5123000) is [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate is CC(OC(=O)c1ccc(Br)o1)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
The InChIKey is MZQBHDVJEWRARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl2NO4/c1-7(21-14(20)11-2-3-12(15)22-11)13(19)18-10-5-8(16)4-9(17)6-10/h2-7H,1H3,(H,18,19).
What are the key properties of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate?
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate has a molecular weight of 407.05 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 5123000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).