2-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridine-5-carbonyl]-3,3-diphenylprop-2-enenitrile

C27H30N2O — CID 122496607

IUPAC2-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridine-5-carbonyl]-3,3-diphenylprop-2-enenitrile
SMILESCC(C)CN1C=C(C(=O)C(C#N)=C(c2ccccc2)c2ccccc2)C(C)(C)CC1
InChIInChI=1S/C27H30N2O/c1-20(2)18-29-16-15-27(3,4)24(19-29)26(30)23(17-28)25(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,19-20H,15-16,18H2,1-4H3
InChIKeyFQBRFCGIUGORSA-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.85
Rot. Bonds6

About 2-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridine-5-carbonyl]-3,3-diphenylprop-2-enenitrile

2-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridine-5-carbonyl]-3,3-diphenylprop-2-enenitrile (PubChem CID 122496607) has the molecular formula C27H30N2O and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridine-5-carbonyl]-3,3-diphenylprop-2-enenitrile.

Molecular Properties

Compound Name2-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridine-5-carbonyl]-3,3-diphenylprop-2-enenitrile
PubChem CID122496607
Molecular FormulaC27H30N2O
Molecular Weight398.55 g/mol
Exact Mass398.24
IUPAC Name2-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridine-5-carbonyl]-3,3-diphenylprop-2-enenitrile
SMILESCC(C)CN1C=C(C(=O)C(C#N)=C(c2ccccc2)c2ccccc2)C(C)(C)CC1
InChIInChI=1S/C27H30N2O/c1-20(2)18-29-16-15-27(3,4)24(19-29)26(30)23(17-28)25(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,19-20H,15-16,18H2,1-4H3
InChIKeyFQBRFCGIUGORSA-UHFFFAOYSA-N
XLogP5.85
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E,5E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hepta-3,5-dien-1-one
CID 134577544
2-benzhydrylidene-3-oxobutanenitrile;ethane;2-methanidylbutane;tungsten(2+)
CID 158682313
methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate
CID 154121763
4-methyl-1-(2-methylpropyl)-5-phenylsulfanyl-2,3-dihydropyridin-4-ol
CID 144774562
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-cyano-3,3-diphenylprop-2-enoic acid)
CID 173081098
N-[1-(2-methylpropyl)-3,4-dihydro-2H-pyridin-5-yl]benzamide
CID 173312697
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
(E)-2-benzoyl-3-methylpent-2-enenitrile
CID 13227884
2-cyano-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 70669576
2-(oxirane-2-carbonyl)-3,3-diphenylprop-2-enenitrile
CID 89207039
(2-cyano-3,3-diphenylprop-2-enoyl) 4-oxopentanoate
CID 175544686
propan-2-yl (E)-2-cyano-3-phenylpent-2-enoate
CID 95004841

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridine-5-carbonyl]-3,3-diphenylprop-2-enenitrile?
The IUPAC name of 2-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridine-5-carbonyl]-3,3-diphenylprop-2-enenitrile (CID 122496607) is 2-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridine-5-carbonyl]-3,3-diphenylprop-2-enenitrile.
What is the SMILES notation for 2-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridine-5-carbonyl]-3,3-diphenylprop-2-enenitrile?
The canonical SMILES for 2-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridine-5-carbonyl]-3,3-diphenylprop-2-enenitrile is CC(C)CN1C=C(C(=O)C(C#N)=C(c2ccccc2)c2ccccc2)C(C)(C)CC1.
What is the InChIKey of 2-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridine-5-carbonyl]-3,3-diphenylprop-2-enenitrile?
The InChIKey is FQBRFCGIUGORSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O/c1-20(2)18-29-16-15-27(3,4)24(19-29)26(30)23(17-28)25(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,19-20H,15-16,18H2,1-4H3.
What are the key properties of 2-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridine-5-carbonyl]-3,3-diphenylprop-2-enenitrile?
2-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridine-5-carbonyl]-3,3-diphenylprop-2-enenitrile has a molecular weight of 398.55 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridine-5-carbonyl]-3,3-diphenylprop-2-enenitrile is sourced from PubChem (CID 122496607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).