(2Z,4R)-2-(3-oxopentan-2-ylidene)-4,6-diphenyl-3,4-dihydropyran-5-carbonitrile

C23H21NO2 — CID 177406248

IUPAC(2Z,4R)-2-(3-oxopentan-2-ylidene)-4,6-diphenyl-3,4-dihydropyran-5-carbonitrile
SMILESCCC(=O)/C(C)=C1/C[C@H](c2ccccc2)C(C#N)=C(c2ccccc2)O1
InChIInChI=1S/C23H21NO2/c1-3-21(25)16(2)22-14-19(17-10-6-4-7-11-17)20(15-24)23(26-22)18-12-8-5-9-13-18/h4-13,19H,3,14H2,1-2H3/b22-16-/t19-/m1/s1
InChIKeyAAPIKAOHVDPYNX-OSEFQUDUSA-N
MW343.43 g/mol
LogP5.38
Rot. Bonds4

About (2Z,4R)-2-(3-oxopentan-2-ylidene)-4,6-diphenyl-3,4-dihydropyran-5-carbonitrile

(2Z,4R)-2-(3-oxopentan-2-ylidene)-4,6-diphenyl-3,4-dihydropyran-5-carbonitrile (PubChem CID 177406248) has the molecular formula C23H21NO2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (2Z,4R)-2-(3-oxopentan-2-ylidene)-4,6-diphenyl-3,4-dihydropyran-5-carbonitrile.

Molecular Properties

Compound Name(2Z,4R)-2-(3-oxopentan-2-ylidene)-4,6-diphenyl-3,4-dihydropyran-5-carbonitrile
PubChem CID177406248
Molecular FormulaC23H21NO2
Molecular Weight343.43 g/mol
Exact Mass343.16
IUPAC Name(2Z,4R)-2-(3-oxopentan-2-ylidene)-4,6-diphenyl-3,4-dihydropyran-5-carbonitrile
SMILESCCC(=O)/C(C)=C1/C[C@H](c2ccccc2)C(C#N)=C(c2ccccc2)O1
InChIInChI=1S/C23H21NO2/c1-3-21(25)16(2)22-14-19(17-10-6-4-7-11-17)20(15-24)23(26-22)18-12-8-5-9-13-18/h4-13,19H,3,14H2,1-2H3/b22-16-/t19-/m1/s1
InChIKeyAAPIKAOHVDPYNX-OSEFQUDUSA-N
XLogP5.38
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.43
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z,4R)-2-(3-oxopentan-2-ylidene)-4,6-diphenyl-3,4-dihydropyran-5-carbonitrile with MolForge

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Related Compounds

ethyl 2-acetamido-5-cyano-4,6-diphenyl-4H-pyran-3-carboxylate
CID 12858633
(4R)-2-amino-5-benzoyl-4,6-diphenyl-4H-pyran-3-carbonitrile
CID 2140571
(4S)-4-(2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydropyran-5-carbonitrile
CID 122389105
ethyl 5-amino-4-cyano-3-phenyl-2,3-dihydropyrrole-1-carboxylate
CID 12794972
(2S,4R)-4-(4-nitrophenyl)-2,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile
CID 101117497
(2R,4R)-2-methoxy-2-methyl-4,6-diphenyl-3,4-dihydropyran-5-carbonitrile
CID 15313510
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
methyl 2-(6-amino-5-cyano-2,4-diphenyl-4H-pyran-3-yl)-2-oxoacetate
CID 45490378
methyl 5-cyano-4,6-diphenyl-2-[(E)-1-phenylprop-1-en-2-yl]-4H-pyran-3-carboxylate
CID 10622666
acetonitrile;(4S)-2-amino-5-benzoyl-6-methyl-4-phenyl-4H-pyran-3-carbonitrile
CID 139060015
2-amino-5-benzoyl-4-(3-fluorophenyl)-6-phenyl-4H-pyran-3-carbonitrile
CID 5032104

Frequently Asked Questions

What is the IUPAC name of (2Z,4R)-2-(3-oxopentan-2-ylidene)-4,6-diphenyl-3,4-dihydropyran-5-carbonitrile?
The IUPAC name of (2Z,4R)-2-(3-oxopentan-2-ylidene)-4,6-diphenyl-3,4-dihydropyran-5-carbonitrile (CID 177406248) is (2Z,4R)-2-(3-oxopentan-2-ylidene)-4,6-diphenyl-3,4-dihydropyran-5-carbonitrile.
What is the SMILES notation for (2Z,4R)-2-(3-oxopentan-2-ylidene)-4,6-diphenyl-3,4-dihydropyran-5-carbonitrile?
The canonical SMILES for (2Z,4R)-2-(3-oxopentan-2-ylidene)-4,6-diphenyl-3,4-dihydropyran-5-carbonitrile is CCC(=O)/C(C)=C1/C[C@H](c2ccccc2)C(C#N)=C(c2ccccc2)O1.
What is the InChIKey of (2Z,4R)-2-(3-oxopentan-2-ylidene)-4,6-diphenyl-3,4-dihydropyran-5-carbonitrile?
The InChIKey is AAPIKAOHVDPYNX-OSEFQUDUSA-N. The full InChI is InChI=1S/C23H21NO2/c1-3-21(25)16(2)22-14-19(17-10-6-4-7-11-17)20(15-24)23(26-22)18-12-8-5-9-13-18/h4-13,19H,3,14H2,1-2H3/b22-16-/t19-/m1/s1.
What are the key properties of (2Z,4R)-2-(3-oxopentan-2-ylidene)-4,6-diphenyl-3,4-dihydropyran-5-carbonitrile?
(2Z,4R)-2-(3-oxopentan-2-ylidene)-4,6-diphenyl-3,4-dihydropyran-5-carbonitrile has a molecular weight of 343.43 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4R)-2-(3-oxopentan-2-ylidene)-4,6-diphenyl-3,4-dihydropyran-5-carbonitrile is sourced from PubChem (CID 177406248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).