(2R,3R)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one

C25H24BrNO3 — CID 54769686

IUPAC(2R,3R)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one
SMILESCC[C@@H](c1ccccc1)[C@@H](C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C25H24BrNO3/c1-2-22(18-9-5-3-6-10-18)24(25(28)20-11-7-4-8-12-20)23(17-27(29)30)19-13-15-21(26)16-14-19/h3-16,22-24H,2,17H2,1H3/t22-,23+,24+/m0/s1
InChIKeyJMYFJQAVWIPTSS-RBZQAINGSA-N
MW466.38 g/mol
LogP6.50
Rot. Bonds9

About (2R,3R)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one

(2R,3R)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one (PubChem CID 54769686) has the molecular formula C25H24BrNO3 and a molecular weight of 466.38 g/mol. Its IUPAC name is (2R,3R)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one.

Molecular Properties

Compound Name(2R,3R)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one
PubChem CID54769686
Molecular FormulaC25H24BrNO3
Molecular Weight466.38 g/mol
Exact Mass465.09
IUPAC Name(2R,3R)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one
SMILESCC[C@@H](c1ccccc1)[C@@H](C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C25H24BrNO3/c1-2-22(18-9-5-3-6-10-18)24(25(28)20-11-7-4-8-12-20)23(17-27(29)30)19-13-15-21(26)16-14-19/h3-16,22-24H,2,17H2,1H3/t22-,23+,24+/m0/s1
InChIKeyJMYFJQAVWIPTSS-RBZQAINGSA-N
XLogP6.50
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.38
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one?
The IUPAC name of (2R,3R)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one (CID 54769686) is (2R,3R)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one.
What is the SMILES notation for (2R,3R)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one?
The canonical SMILES for (2R,3R)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one is CC[C@@H](c1ccccc1)[C@@H](C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of (2R,3R)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one?
The InChIKey is JMYFJQAVWIPTSS-RBZQAINGSA-N. The full InChI is InChI=1S/C25H24BrNO3/c1-2-22(18-9-5-3-6-10-18)24(25(28)20-11-7-4-8-12-20)23(17-27(29)30)19-13-15-21(26)16-14-19/h3-16,22-24H,2,17H2,1H3/t22-,23+,24+/m0/s1.
What are the key properties of (2R,3R)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one?
(2R,3R)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one has a molecular weight of 466.38 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one is sourced from PubChem (CID 54769686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).