[2,4-dibromo-6-[2-oxo-2-[[(3S)-2-oxooxolan-3-yl]amino]ethyl]phenyl] 2-chlorobenzoate

C19H14Br2ClNO5 — CID 134145812

IUPAC[2,4-dibromo-6-[2-oxo-2-[[(3S)-2-oxooxolan-3-yl]amino]ethyl]phenyl] 2-chlorobenzoate
SMILESO=C(Cc1cc(Br)cc(Br)c1OC(=O)c1ccccc1Cl)N[C@H]1CCOC1=O
InChIInChI=1S/C19H14Br2ClNO5/c20-11-7-10(8-16(24)23-15-5-6-27-19(15)26)17(13(21)9-11)28-18(25)12-3-1-2-4-14(12)22/h1-4,7,9,15H,5-6,8H2,(H,23,24)/t15-/m0/s1
InChIKeyZHQXNINTRUEQJP-HNNXBMFYSA-N
MW531.58 g/mol
LogP4.06
Rot. Bonds5

About [2,4-dibromo-6-[2-oxo-2-[[(3S)-2-oxooxolan-3-yl]amino]ethyl]phenyl] 2-chlorobenzoate

[2,4-dibromo-6-[2-oxo-2-[[(3S)-2-oxooxolan-3-yl]amino]ethyl]phenyl] 2-chlorobenzoate (PubChem CID 134145812) has the molecular formula C19H14Br2ClNO5 and a molecular weight of 531.58 g/mol. Its IUPAC name is [2,4-dibromo-6-[2-oxo-2-[[(3S)-2-oxooxolan-3-yl]amino]ethyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[2-oxo-2-[[(3S)-2-oxooxolan-3-yl]amino]ethyl]phenyl] 2-chlorobenzoate
PubChem CID134145812
Molecular FormulaC19H14Br2ClNO5
Molecular Weight531.58 g/mol
Exact Mass528.89
IUPAC Name[2,4-dibromo-6-[2-oxo-2-[[(3S)-2-oxooxolan-3-yl]amino]ethyl]phenyl] 2-chlorobenzoate
SMILESO=C(Cc1cc(Br)cc(Br)c1OC(=O)c1ccccc1Cl)N[C@H]1CCOC1=O
InChIInChI=1S/C19H14Br2ClNO5/c20-11-7-10(8-16(24)23-15-5-6-27-19(15)26)17(13(21)9-11)28-18(25)12-3-1-2-4-14(12)22/h1-4,7,9,15H,5-6,8H2,(H,23,24)/t15-/m0/s1
InChIKeyZHQXNINTRUEQJP-HNNXBMFYSA-N
XLogP4.06
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[2-oxo-2-[[(3S)-2-oxooxolan-3-yl]amino]ethyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [2,4-dibromo-6-[2-oxo-2-[[(3S)-2-oxooxolan-3-yl]amino]ethyl]phenyl] 2-chlorobenzoate (CID 134145812) is [2,4-dibromo-6-[2-oxo-2-[[(3S)-2-oxooxolan-3-yl]amino]ethyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [2,4-dibromo-6-[2-oxo-2-[[(3S)-2-oxooxolan-3-yl]amino]ethyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [2,4-dibromo-6-[2-oxo-2-[[(3S)-2-oxooxolan-3-yl]amino]ethyl]phenyl] 2-chlorobenzoate is O=C(Cc1cc(Br)cc(Br)c1OC(=O)c1ccccc1Cl)N[C@H]1CCOC1=O.
What is the InChIKey of [2,4-dibromo-6-[2-oxo-2-[[(3S)-2-oxooxolan-3-yl]amino]ethyl]phenyl] 2-chlorobenzoate?
The InChIKey is ZHQXNINTRUEQJP-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H14Br2ClNO5/c20-11-7-10(8-16(24)23-15-5-6-27-19(15)26)17(13(21)9-11)28-18(25)12-3-1-2-4-14(12)22/h1-4,7,9,15H,5-6,8H2,(H,23,24)/t15-/m0/s1.
What are the key properties of [2,4-dibromo-6-[2-oxo-2-[[(3S)-2-oxooxolan-3-yl]amino]ethyl]phenyl] 2-chlorobenzoate?
[2,4-dibromo-6-[2-oxo-2-[[(3S)-2-oxooxolan-3-yl]amino]ethyl]phenyl] 2-chlorobenzoate has a molecular weight of 531.58 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[2-oxo-2-[[(3S)-2-oxooxolan-3-yl]amino]ethyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 134145812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).