(2S,4R)-4-(4-nitrophenyl)-2,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile

C24H18N2O3 — CID 101117497

IUPAC(2S,4R)-4-(4-nitrophenyl)-2,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile
SMILESN#CC1=C(c2ccccc2)O[C@H](c2ccccc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H18N2O3/c25-16-22-21(17-11-13-20(14-12-17)26(27)28)15-23(18-7-3-1-4-8-18)29-24(22)19-9-5-2-6-10-19/h1-14,21,23H,15H2/t21-,23+/m1/s1
InChIKeyWLMUTHWRRPVORP-GGAORHGYSA-N
MW382.42 g/mol
LogP5.77
Rot. Bonds4

About (2S,4R)-4-(4-nitrophenyl)-2,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile

(2S,4R)-4-(4-nitrophenyl)-2,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile (PubChem CID 101117497) has the molecular formula C24H18N2O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is (2S,4R)-4-(4-nitrophenyl)-2,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile.

Molecular Properties

Compound Name(2S,4R)-4-(4-nitrophenyl)-2,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile
PubChem CID101117497
Molecular FormulaC24H18N2O3
Molecular Weight382.42 g/mol
Exact Mass382.13
IUPAC Name(2S,4R)-4-(4-nitrophenyl)-2,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile
SMILESN#CC1=C(c2ccccc2)O[C@H](c2ccccc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H18N2O3/c25-16-22-21(17-11-13-20(14-12-17)26(27)28)15-23(18-7-3-1-4-8-18)29-24(22)19-9-5-2-6-10-19/h1-14,21,23H,15H2/t21-,23+/m1/s1
InChIKeyWLMUTHWRRPVORP-GGAORHGYSA-N
XLogP5.77
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.42
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2S,4R)-4-(4-nitrophenyl)-2,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile?
The IUPAC name of (2S,4R)-4-(4-nitrophenyl)-2,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile (CID 101117497) is (2S,4R)-4-(4-nitrophenyl)-2,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile.
What is the SMILES notation for (2S,4R)-4-(4-nitrophenyl)-2,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile?
The canonical SMILES for (2S,4R)-4-(4-nitrophenyl)-2,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile is N#CC1=C(c2ccccc2)O[C@H](c2ccccc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,4R)-4-(4-nitrophenyl)-2,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile?
The InChIKey is WLMUTHWRRPVORP-GGAORHGYSA-N. The full InChI is InChI=1S/C24H18N2O3/c25-16-22-21(17-11-13-20(14-12-17)26(27)28)15-23(18-7-3-1-4-8-18)29-24(22)19-9-5-2-6-10-19/h1-14,21,23H,15H2/t21-,23+/m1/s1.
What are the key properties of (2S,4R)-4-(4-nitrophenyl)-2,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile?
(2S,4R)-4-(4-nitrophenyl)-2,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile has a molecular weight of 382.42 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(4-nitrophenyl)-2,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile is sourced from PubChem (CID 101117497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).