2-[1-ethyl-2,6-bis[(E)-2-(4-methylphenyl)ethenyl]-4-pyridinylidene]indene-1,3-dione

C34H29NO2 — CID 132511285

IUPAC2-[1-ethyl-2,6-bis[(E)-2-(4-methylphenyl)ethenyl]-4-pyridinylidene]indene-1,3-dione
SMILESCCN1C(/C=C/c2ccc(C)cc2)=CC(=C2C(=O)c3ccccc3C2=O)C=C1/C=C/c1ccc(C)cc1
InChIInChI=1S/C34H29NO2/c1-4-35-28(19-17-25-13-9-23(2)10-14-25)21-27(22-29(35)20-18-26-15-11-24(3)12-16-26)32-33(36)30-7-5-6-8-31(30)34(32)37/h5-22H,4H2,1-3H3/b19-17+,20-18+
InChIKeyOGQFHCWNNWTQCU-XPWSMXQVSA-N
MW483.61 g/mol
LogP7.51
Rot. Bonds5

About 2-[1-ethyl-2,6-bis[(E)-2-(4-methylphenyl)ethenyl]-4-pyridinylidene]indene-1,3-dione

2-[1-ethyl-2,6-bis[(E)-2-(4-methylphenyl)ethenyl]-4-pyridinylidene]indene-1,3-dione (PubChem CID 132511285) has the molecular formula C34H29NO2 and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-[1-ethyl-2,6-bis[(E)-2-(4-methylphenyl)ethenyl]-4-pyridinylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[1-ethyl-2,6-bis[(E)-2-(4-methylphenyl)ethenyl]-4-pyridinylidene]indene-1,3-dione
PubChem CID132511285
Molecular FormulaC34H29NO2
Molecular Weight483.61 g/mol
Exact Mass483.22
IUPAC Name2-[1-ethyl-2,6-bis[(E)-2-(4-methylphenyl)ethenyl]-4-pyridinylidene]indene-1,3-dione
SMILESCCN1C(/C=C/c2ccc(C)cc2)=CC(=C2C(=O)c3ccccc3C2=O)C=C1/C=C/c1ccc(C)cc1
InChIInChI=1S/C34H29NO2/c1-4-35-28(19-17-25-13-9-23(2)10-14-25)21-27(22-29(35)20-18-26-15-11-24(3)12-16-26)32-33(36)30-7-5-6-8-31(30)34(32)37/h5-22H,4H2,1-3H3/b19-17+,20-18+
InChIKeyOGQFHCWNNWTQCU-XPWSMXQVSA-N
XLogP7.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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CID 141466102
2-[1-ethyl-2-[(E)-2-(4-hydroxyphenyl)ethenyl]quinolin-4-ylidene]propanedinitrile
CID 132603976
fluoren-9-one;4-methylbenzaldehyde
CID 19356892
2-[2-[(E)-2-(4-methylphenyl)ethenyl]phenyl]isoindole-1,3-dione
CID 122192267
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
(4Z)-2-[(E)-2-(4-methylphenyl)ethenyl]-4-(3-oxo-2-benzofuran-1-ylidene)-1,3-oxazol-5-one
CID 6288484
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 91206086
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 90770914
2-cyclopenta-2,4-dien-1-ylideneindene-1,3-dione
CID 126552144
4-methyl-N-[4-[(E)-2-[2-[2-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 67043605
2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione
CID 177415175

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-2,6-bis[(E)-2-(4-methylphenyl)ethenyl]-4-pyridinylidene]indene-1,3-dione?
The IUPAC name of 2-[1-ethyl-2,6-bis[(E)-2-(4-methylphenyl)ethenyl]-4-pyridinylidene]indene-1,3-dione (CID 132511285) is 2-[1-ethyl-2,6-bis[(E)-2-(4-methylphenyl)ethenyl]-4-pyridinylidene]indene-1,3-dione.
What is the SMILES notation for 2-[1-ethyl-2,6-bis[(E)-2-(4-methylphenyl)ethenyl]-4-pyridinylidene]indene-1,3-dione?
The canonical SMILES for 2-[1-ethyl-2,6-bis[(E)-2-(4-methylphenyl)ethenyl]-4-pyridinylidene]indene-1,3-dione is CCN1C(/C=C/c2ccc(C)cc2)=CC(=C2C(=O)c3ccccc3C2=O)C=C1/C=C/c1ccc(C)cc1.
What is the InChIKey of 2-[1-ethyl-2,6-bis[(E)-2-(4-methylphenyl)ethenyl]-4-pyridinylidene]indene-1,3-dione?
The InChIKey is OGQFHCWNNWTQCU-XPWSMXQVSA-N. The full InChI is InChI=1S/C34H29NO2/c1-4-35-28(19-17-25-13-9-23(2)10-14-25)21-27(22-29(35)20-18-26-15-11-24(3)12-16-26)32-33(36)30-7-5-6-8-31(30)34(32)37/h5-22H,4H2,1-3H3/b19-17+,20-18+.
What are the key properties of 2-[1-ethyl-2,6-bis[(E)-2-(4-methylphenyl)ethenyl]-4-pyridinylidene]indene-1,3-dione?
2-[1-ethyl-2,6-bis[(E)-2-(4-methylphenyl)ethenyl]-4-pyridinylidene]indene-1,3-dione has a molecular weight of 483.61 g/mol, XLogP of 7.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-2,6-bis[(E)-2-(4-methylphenyl)ethenyl]-4-pyridinylidene]indene-1,3-dione is sourced from PubChem (CID 132511285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).