2-[(2S)-2-[(1R)-3-oxo-1-phenylbutyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile

C23H20N2O — CID 135055457

IUPAC2-[(2S)-2-[(1R)-3-oxo-1-phenylbutyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile
SMILESCC(=O)C[C@@H](c1ccccc1)[C@@H]1CCc2ccccc2C1=C(C#N)C#N
InChIInChI=1S/C23H20N2O/c1-16(26)13-22(17-7-3-2-4-8-17)21-12-11-18-9-5-6-10-20(18)23(21)19(14-24)15-25/h2-10,21-22H,11-13H2,1H3/t21-,22-/m0/s1
InChIKeyPHQHFTZSMXNXEU-VXKWHMMOSA-N
MW340.43 g/mol
LogP4.81
Rot. Bonds4

About 2-[(2S)-2-[(1R)-3-oxo-1-phenylbutyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile

2-[(2S)-2-[(1R)-3-oxo-1-phenylbutyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile (PubChem CID 135055457) has the molecular formula C23H20N2O and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-[(2S)-2-[(1R)-3-oxo-1-phenylbutyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2S)-2-[(1R)-3-oxo-1-phenylbutyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile
PubChem CID135055457
Molecular FormulaC23H20N2O
Molecular Weight340.43 g/mol
Exact Mass340.16
IUPAC Name2-[(2S)-2-[(1R)-3-oxo-1-phenylbutyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile
SMILESCC(=O)C[C@@H](c1ccccc1)[C@@H]1CCc2ccccc2C1=C(C#N)C#N
InChIInChI=1S/C23H20N2O/c1-16(26)13-22(17-7-3-2-4-8-17)21-12-11-18-9-5-6-10-20(18)23(21)19(14-24)15-25/h2-10,21-22H,11-13H2,1H3/t21-,22-/m0/s1
InChIKeyPHQHFTZSMXNXEU-VXKWHMMOSA-N
XLogP4.81
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-3-oxo-1-phenylbutyl]indene-1,3-dione
CID 98056346
2-(3-oxo-1-phenylbutyl)indene-1,3-dione
CID 519483
(4R)-4-(9H-fluoren-9-yl)-4-phenylbutan-2-one
CID 7385778
2-(2-methyl-2,3-dihydroinden-1-ylidene)propanedinitrile
CID 46183786
2-[1-(4-methoxyphenyl)-4,4-dimethyl-3-oxopentyl]-3,4-dihydro-2H-naphthalen-1-one
CID 3454833
4-cyclopent-2-en-1-yl-4-phenylbutan-2-one
CID 24977181
(3R)-5-oxo-3-phenylhexanenitrile
CID 134857504
2-[(1S)-1-hydroxyethyl]-3,4-dihydro-2H-naphthalen-1-one
CID 100977502
4-(2,3-dihydroindol-1-yl)-4-phenylbutan-2-one
CID 82133752
2-hydroxy-3-(3-oxo-1-phenylbutyl)-2,3-dihydrochromen-4-one
CID 126963599
ethyl 2-cyano-2-[2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-3,4-dihydro-2H-naphthalen-1-ylidene]acetate
CID 3348712
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(1R)-3-oxo-1-phenylbutyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2S)-2-[(1R)-3-oxo-1-phenylbutyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile (CID 135055457) is 2-[(2S)-2-[(1R)-3-oxo-1-phenylbutyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2S)-2-[(1R)-3-oxo-1-phenylbutyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2S)-2-[(1R)-3-oxo-1-phenylbutyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile is CC(=O)C[C@@H](c1ccccc1)[C@@H]1CCc2ccccc2C1=C(C#N)C#N.
What is the InChIKey of 2-[(2S)-2-[(1R)-3-oxo-1-phenylbutyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile?
The InChIKey is PHQHFTZSMXNXEU-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H20N2O/c1-16(26)13-22(17-7-3-2-4-8-17)21-12-11-18-9-5-6-10-20(18)23(21)19(14-24)15-25/h2-10,21-22H,11-13H2,1H3/t21-,22-/m0/s1.
What are the key properties of 2-[(2S)-2-[(1R)-3-oxo-1-phenylbutyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile?
2-[(2S)-2-[(1R)-3-oxo-1-phenylbutyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile has a molecular weight of 340.43 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(1R)-3-oxo-1-phenylbutyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile is sourced from PubChem (CID 135055457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).