[(E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-yl] (2S)-2-acetyloxy-2-phenylacetate

C23H25NO6 — CID 171365898

IUPAC[(E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-yl] (2S)-2-acetyloxy-2-phenylacetate
SMILESCC(=O)O[C@H](C(=O)OC(/C=C/c1ccc([N+](=O)[O-])cc1)C(C)(C)C)c1ccccc1
InChIInChI=1S/C23H25NO6/c1-16(25)29-21(18-8-6-5-7-9-18)22(26)30-20(23(2,3)4)15-12-17-10-13-19(14-11-17)24(27)28/h5-15,20-21H,1-4H3/b15-12+/t20?,21-/m0/s1
InChIKeyRNYUPVVWCXRJHG-MTBIUANSSA-N
MW411.45 g/mol
LogP4.87
Rot. Bonds7

About [(E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-yl] (2S)-2-acetyloxy-2-phenylacetate

[(E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-yl] (2S)-2-acetyloxy-2-phenylacetate (PubChem CID 171365898) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is [(E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-yl] (2S)-2-acetyloxy-2-phenylacetate.

Molecular Properties

Compound Name[(E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-yl] (2S)-2-acetyloxy-2-phenylacetate
PubChem CID171365898
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name[(E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-yl] (2S)-2-acetyloxy-2-phenylacetate
SMILESCC(=O)O[C@H](C(=O)OC(/C=C/c1ccc([N+](=O)[O-])cc1)C(C)(C)C)c1ccccc1
InChIInChI=1S/C23H25NO6/c1-16(25)29-21(18-8-6-5-7-9-18)22(26)30-20(23(2,3)4)15-12-17-10-13-19(14-11-17)24(27)28/h5-15,20-21H,1-4H3/b15-12+/t20?,21-/m0/s1
InChIKeyRNYUPVVWCXRJHG-MTBIUANSSA-N
XLogP4.87
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-yl] (2S)-2-acetyloxy-2-phenylacetate?
The IUPAC name of [(E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-yl] (2S)-2-acetyloxy-2-phenylacetate (CID 171365898) is [(E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-yl] (2S)-2-acetyloxy-2-phenylacetate.
What is the SMILES notation for [(E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-yl] (2S)-2-acetyloxy-2-phenylacetate?
The canonical SMILES for [(E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-yl] (2S)-2-acetyloxy-2-phenylacetate is CC(=O)O[C@H](C(=O)OC(/C=C/c1ccc([N+](=O)[O-])cc1)C(C)(C)C)c1ccccc1.
What is the InChIKey of [(E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-yl] (2S)-2-acetyloxy-2-phenylacetate?
The InChIKey is RNYUPVVWCXRJHG-MTBIUANSSA-N. The full InChI is InChI=1S/C23H25NO6/c1-16(25)29-21(18-8-6-5-7-9-18)22(26)30-20(23(2,3)4)15-12-17-10-13-19(14-11-17)24(27)28/h5-15,20-21H,1-4H3/b15-12+/t20?,21-/m0/s1.
What are the key properties of [(E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-yl] (2S)-2-acetyloxy-2-phenylacetate?
[(E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-yl] (2S)-2-acetyloxy-2-phenylacetate has a molecular weight of 411.45 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-yl] (2S)-2-acetyloxy-2-phenylacetate is sourced from PubChem (CID 171365898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).