[(E,3R,4S)-4-nitro-1-phenylhex-1-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C22H22F3NO5 — CID 12061740

IUPAC[(E,3R,4S)-4-nitro-1-phenylhex-1-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCC[C@@H]([C@@H](/C=C/c1ccccc1)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C22H22F3NO5/c1-3-18(26(28)29)19(15-14-16-10-6-4-7-11-16)31-20(27)21(30-2,22(23,24)25)17-12-8-5-9-13-17/h4-15,18-19H,3H2,1-2H3/b15-14+/t18-,19+,21-/m0/s1
InChIKeyRTFZEHQNRQTCQB-IDTIQMKZSA-N
MW437.41 g/mol
LogP4.77
Rot. Bonds9

About [(E,3R,4S)-4-nitro-1-phenylhex-1-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(E,3R,4S)-4-nitro-1-phenylhex-1-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 12061740) has the molecular formula C22H22F3NO5 and a molecular weight of 437.41 g/mol. Its IUPAC name is [(E,3R,4S)-4-nitro-1-phenylhex-1-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(E,3R,4S)-4-nitro-1-phenylhex-1-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID12061740
Molecular FormulaC22H22F3NO5
Molecular Weight437.41 g/mol
Exact Mass437.15
IUPAC Name[(E,3R,4S)-4-nitro-1-phenylhex-1-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCC[C@@H]([C@@H](/C=C/c1ccccc1)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C22H22F3NO5/c1-3-18(26(28)29)19(15-14-16-10-6-4-7-11-16)31-20(27)21(30-2,22(23,24)25)17-12-8-5-9-13-17/h4-15,18-19H,3H2,1-2H3/b15-14+/t18-,19+,21-/m0/s1
InChIKeyRTFZEHQNRQTCQB-IDTIQMKZSA-N
XLogP4.77
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,3R,4S)-4-nitro-1-phenylhex-1-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(E,3R,4S)-4-nitro-1-phenylhex-1-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 12061740) is [(E,3R,4S)-4-nitro-1-phenylhex-1-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(E,3R,4S)-4-nitro-1-phenylhex-1-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(E,3R,4S)-4-nitro-1-phenylhex-1-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CC[C@@H]([C@@H](/C=C/c1ccccc1)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[N+](=O)[O-].
What is the InChIKey of [(E,3R,4S)-4-nitro-1-phenylhex-1-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is RTFZEHQNRQTCQB-IDTIQMKZSA-N. The full InChI is InChI=1S/C22H22F3NO5/c1-3-18(26(28)29)19(15-14-16-10-6-4-7-11-16)31-20(27)21(30-2,22(23,24)25)17-12-8-5-9-13-17/h4-15,18-19H,3H2,1-2H3/b15-14+/t18-,19+,21-/m0/s1.
What are the key properties of [(E,3R,4S)-4-nitro-1-phenylhex-1-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(E,3R,4S)-4-nitro-1-phenylhex-1-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 437.41 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,4S)-4-nitro-1-phenylhex-1-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 12061740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).