2,2-dibromo-1-[3-(diphenoxyphosphorylamino)phenyl]ethanone

C20H16Br2NO4P — CID 172652576

IUPAC2,2-dibromo-1-[3-(diphenoxyphosphorylamino)phenyl]ethanone
SMILESO=C(c1cccc(NP(=O)(Oc2ccccc2)Oc2ccccc2)c1)C(Br)Br
InChIInChI=1S/C20H16Br2NO4P/c21-20(22)19(24)15-8-7-9-16(14-15)23-28(25,26-17-10-3-1-4-11-17)27-18-12-5-2-6-13-18/h1-14,20H,(H,23,25)
InChIKeyIKZNRFMLJHWLAS-UHFFFAOYSA-N
MW525.13 g/mol
LogP6.66
Rot. Bonds8

About 2,2-dibromo-1-[3-(diphenoxyphosphorylamino)phenyl]ethanone

2,2-dibromo-1-[3-(diphenoxyphosphorylamino)phenyl]ethanone (PubChem CID 172652576) has the molecular formula C20H16Br2NO4P and a molecular weight of 525.13 g/mol. Its IUPAC name is 2,2-dibromo-1-[3-(diphenoxyphosphorylamino)phenyl]ethanone.

Molecular Properties

Compound Name2,2-dibromo-1-[3-(diphenoxyphosphorylamino)phenyl]ethanone
PubChem CID172652576
Molecular FormulaC20H16Br2NO4P
Molecular Weight525.13 g/mol
Exact Mass522.92
IUPAC Name2,2-dibromo-1-[3-(diphenoxyphosphorylamino)phenyl]ethanone
SMILESO=C(c1cccc(NP(=O)(Oc2ccccc2)Oc2ccccc2)c1)C(Br)Br
InChIInChI=1S/C20H16Br2NO4P/c21-20(22)19(24)15-8-7-9-16(14-15)23-28(25,26-17-10-3-1-4-11-17)27-18-12-5-2-6-13-18/h1-14,20H,(H,23,25)
InChIKeyIKZNRFMLJHWLAS-UHFFFAOYSA-N
XLogP6.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.13
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2,2-dibromoacetyl)benzoate
CID 87976251
N-[3-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]benzamide
CID 977194
N-bis(4-methylphenoxy)phosphoryl-3-hexoxyaniline
CID 2305279
N-diphenoxyphosphoryl-4-(trifluoromethylsulfanyl)aniline
CID 2249207
2,3-dichloro-N-diphenoxyphosphorylaniline
CID 2285507
4-bromo-N-[3-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]benzamide
CID 1218528
3-[(2-phenoxyacetyl)amino]benzamide
CID 910367
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
[3-(methylamino)phenyl]-phenylmethanone
CID 19894083
(2R)-N-diphenoxyphosphorylpropan-2-amine;hydron
CID 139084842
3-benzamido-N-(3-bromophenyl)benzamide
CID 1304486
N-bis(2,3-dimethylphenoxy)phosphoryl-3-ethoxyaniline
CID 2313141

Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-1-[3-(diphenoxyphosphorylamino)phenyl]ethanone?
The IUPAC name of 2,2-dibromo-1-[3-(diphenoxyphosphorylamino)phenyl]ethanone (CID 172652576) is 2,2-dibromo-1-[3-(diphenoxyphosphorylamino)phenyl]ethanone.
What is the SMILES notation for 2,2-dibromo-1-[3-(diphenoxyphosphorylamino)phenyl]ethanone?
The canonical SMILES for 2,2-dibromo-1-[3-(diphenoxyphosphorylamino)phenyl]ethanone is O=C(c1cccc(NP(=O)(Oc2ccccc2)Oc2ccccc2)c1)C(Br)Br.
What is the InChIKey of 2,2-dibromo-1-[3-(diphenoxyphosphorylamino)phenyl]ethanone?
The InChIKey is IKZNRFMLJHWLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2NO4P/c21-20(22)19(24)15-8-7-9-16(14-15)23-28(25,26-17-10-3-1-4-11-17)27-18-12-5-2-6-13-18/h1-14,20H,(H,23,25).
What are the key properties of 2,2-dibromo-1-[3-(diphenoxyphosphorylamino)phenyl]ethanone?
2,2-dibromo-1-[3-(diphenoxyphosphorylamino)phenyl]ethanone has a molecular weight of 525.13 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-1-[3-(diphenoxyphosphorylamino)phenyl]ethanone is sourced from PubChem (CID 172652576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).