[(E,2S,5R)-2-(3,5-dinitrobenzoyl)oxy-5-phenyl-5-[(1S)-1-phenylethoxy]pent-3-enyl] 3,5-dinitrobenzoate

C33H26N4O13 — CID 139044214

IUPAC[(E,2S,5R)-2-(3,5-dinitrobenzoyl)oxy-5-phenyl-5-[(1S)-1-phenylethoxy]pent-3-enyl] 3,5-dinitrobenzoate
SMILESC[C@H](O[C@H](/C=C/[C@@H](COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H26N4O13/c1-21(22-8-4-2-5-9-22)49-31(23-10-6-3-7-11-23)13-12-30(50-33(39)25-16-28(36(44)45)19-29(17-25)37(46)47)20-48-32(38)24-14-26(34(40)41)18-27(15-24)35(42)43/h2-19,21,30-31H,20H2,1H3/b13-12+/t21-,30-,31+/m0/s1
InChIKeyMPZHOXCZWJJPQK-HCEYPEDDSA-N
MW686.59 g/mol
LogP6.78
Rot. Bonds15

About [(E,2S,5R)-2-(3,5-dinitrobenzoyl)oxy-5-phenyl-5-[(1S)-1-phenylethoxy]pent-3-enyl] 3,5-dinitrobenzoate

[(E,2S,5R)-2-(3,5-dinitrobenzoyl)oxy-5-phenyl-5-[(1S)-1-phenylethoxy]pent-3-enyl] 3,5-dinitrobenzoate (PubChem CID 139044214) has the molecular formula C33H26N4O13 and a molecular weight of 686.59 g/mol. Its IUPAC name is [(E,2S,5R)-2-(3,5-dinitrobenzoyl)oxy-5-phenyl-5-[(1S)-1-phenylethoxy]pent-3-enyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(E,2S,5R)-2-(3,5-dinitrobenzoyl)oxy-5-phenyl-5-[(1S)-1-phenylethoxy]pent-3-enyl] 3,5-dinitrobenzoate
PubChem CID139044214
Molecular FormulaC33H26N4O13
Molecular Weight686.59 g/mol
Exact Mass686.15
IUPAC Name[(E,2S,5R)-2-(3,5-dinitrobenzoyl)oxy-5-phenyl-5-[(1S)-1-phenylethoxy]pent-3-enyl] 3,5-dinitrobenzoate
SMILESC[C@H](O[C@H](/C=C/[C@@H](COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H26N4O13/c1-21(22-8-4-2-5-9-22)49-31(23-10-6-3-7-11-23)13-12-30(50-33(39)25-16-28(36(44)45)19-29(17-25)37(46)47)20-48-32(38)24-14-26(34(40)41)18-27(15-24)35(42)43/h2-19,21,30-31H,20H2,1H3/b13-12+/t21-,30-,31+/m0/s1
InChIKeyMPZHOXCZWJJPQK-HCEYPEDDSA-N
XLogP6.78
TPSA234.39 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.59
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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,2S,5R)-2-(3,5-dinitrobenzoyl)oxy-5-phenyl-5-[(1S)-1-phenylethoxy]pent-3-enyl] 3,5-dinitrobenzoate?
The IUPAC name of [(E,2S,5R)-2-(3,5-dinitrobenzoyl)oxy-5-phenyl-5-[(1S)-1-phenylethoxy]pent-3-enyl] 3,5-dinitrobenzoate (CID 139044214) is [(E,2S,5R)-2-(3,5-dinitrobenzoyl)oxy-5-phenyl-5-[(1S)-1-phenylethoxy]pent-3-enyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(E,2S,5R)-2-(3,5-dinitrobenzoyl)oxy-5-phenyl-5-[(1S)-1-phenylethoxy]pent-3-enyl] 3,5-dinitrobenzoate?
The canonical SMILES for [(E,2S,5R)-2-(3,5-dinitrobenzoyl)oxy-5-phenyl-5-[(1S)-1-phenylethoxy]pent-3-enyl] 3,5-dinitrobenzoate is C[C@H](O[C@H](/C=C/[C@@H](COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1)c1ccccc1.
What is the InChIKey of [(E,2S,5R)-2-(3,5-dinitrobenzoyl)oxy-5-phenyl-5-[(1S)-1-phenylethoxy]pent-3-enyl] 3,5-dinitrobenzoate?
The InChIKey is MPZHOXCZWJJPQK-HCEYPEDDSA-N. The full InChI is InChI=1S/C33H26N4O13/c1-21(22-8-4-2-5-9-22)49-31(23-10-6-3-7-11-23)13-12-30(50-33(39)25-16-28(36(44)45)19-29(17-25)37(46)47)20-48-32(38)24-14-26(34(40)41)18-27(15-24)35(42)43/h2-19,21,30-31H,20H2,1H3/b13-12+/t21-,30-,31+/m0/s1.
What are the key properties of [(E,2S,5R)-2-(3,5-dinitrobenzoyl)oxy-5-phenyl-5-[(1S)-1-phenylethoxy]pent-3-enyl] 3,5-dinitrobenzoate?
[(E,2S,5R)-2-(3,5-dinitrobenzoyl)oxy-5-phenyl-5-[(1S)-1-phenylethoxy]pent-3-enyl] 3,5-dinitrobenzoate has a molecular weight of 686.59 g/mol, XLogP of 6.78, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,5R)-2-(3,5-dinitrobenzoyl)oxy-5-phenyl-5-[(1S)-1-phenylethoxy]pent-3-enyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 139044214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).