[1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate

C21H18BrNO4 — CID 18209067

IUPAC[1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
SMILESCC(OC(=O)c1ccccc1NCc1ccco1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H18BrNO4/c1-14(20(24)15-8-10-16(22)11-9-15)27-21(25)18-6-2-3-7-19(18)23-13-17-5-4-12-26-17/h2-12,14,23H,13H2,1H3
InChIKeyRUVMJTHAHZKNQD-UHFFFAOYSA-N
MW428.28 g/mol
LogP5.08
Rot. Bonds7

About [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate

[1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate (PubChem CID 18209067) has the molecular formula C21H18BrNO4 and a molecular weight of 428.28 g/mol. Its IUPAC name is [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate.

Molecular Properties

Compound Name[1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
PubChem CID18209067
Molecular FormulaC21H18BrNO4
Molecular Weight428.28 g/mol
Exact Mass427.04
IUPAC Name[1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
SMILESCC(OC(=O)c1ccccc1NCc1ccco1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H18BrNO4/c1-14(20(24)15-8-10-16(22)11-9-15)27-21(25)18-6-2-3-7-19(18)23-13-17-5-4-12-26-17/h2-12,14,23H,13H2,1H3
InChIKeyRUVMJTHAHZKNQD-UHFFFAOYSA-N
XLogP5.08
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.28
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 2635169
methyl 2-(furan-2-ylmethylamino)benzoate
CID 43087160
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7478024
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 2563870
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 18091294
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 27315400
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 24530175
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 7149969
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 55418471
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 7150002
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 42968380
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]benzoate
CID 2455378

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate?
The IUPAC name of [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate (CID 18209067) is [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate.
What is the SMILES notation for [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate?
The canonical SMILES for [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate is CC(OC(=O)c1ccccc1NCc1ccco1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate?
The InChIKey is RUVMJTHAHZKNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO4/c1-14(20(24)15-8-10-16(22)11-9-15)27-21(25)18-6-2-3-7-19(18)23-13-17-5-4-12-26-17/h2-12,14,23H,13H2,1H3.
What are the key properties of [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate?
[1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate has a molecular weight of 428.28 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate is sourced from PubChem (CID 18209067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).