2,5-bis[5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclopentan-1-one

C31H34N2O — CID 172844935

IUPAC2,5-bis[5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclopentan-1-one
SMILESCN(C)c1ccc(C=CC=CC=C2CCC(=CC=CC=Cc3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C31H34N2O/c1-32(2)29-21-15-25(16-22-29)11-7-5-9-13-27-19-20-28(31(27)34)14-10-6-8-12-26-17-23-30(24-18-26)33(3)4/h5-18,21-24H,19-20H2,1-4H3
InChIKeyXHEOUOOHSQSABH-UHFFFAOYSA-N
MW450.63 g/mol
LogP6.87
Rot. Bonds8

About 2,5-bis[5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclopentan-1-one

2,5-bis[5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclopentan-1-one (PubChem CID 172844935) has the molecular formula C31H34N2O and a molecular weight of 450.63 g/mol. Its IUPAC name is 2,5-bis[5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclopentan-1-one.

Molecular Properties

Compound Name2,5-bis[5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclopentan-1-one
PubChem CID172844935
Molecular FormulaC31H34N2O
Molecular Weight450.63 g/mol
Exact Mass450.27
IUPAC Name2,5-bis[5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclopentan-1-one
SMILESCN(C)c1ccc(C=CC=CC=C2CCC(=CC=CC=Cc3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C31H34N2O/c1-32(2)29-21-15-25(16-22-29)11-7-5-9-13-27-19-20-28(31(27)34)14-10-6-8-12-26-17-23-30(24-18-26)33(3)4/h5-18,21-24H,19-20H2,1-4H3
InChIKeyXHEOUOOHSQSABH-UHFFFAOYSA-N
XLogP6.87
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2,5-dicinnamylidenecyclopentan-1-one
CID 2806566
(2Z,5E)-2,5-bis[(Z)-3-phenylprop-2-enylidene]cyclopentan-1-one
CID 42545090
N,N-dimethyl-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]aniline
CID 6015156
N,N-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]aniline
CID 10875699
5-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 14468066
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
4-[(1E,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline
CID 10821548
[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]azanium
CID 143521893
4-[(1Z,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline
CID 101097546
(2Z,5Z)-2-[[4-(diethylamino)phenyl]methylidene]-5-[[4-(dimethylamino)phenyl]methylidene]cyclopentan-1-one
CID 20653368
(3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1,1-dimethylpiperidin-1-ium-4-one iodide
CID 45281164
[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]-dimethylazanium
CID 134924887

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclopentan-1-one?
The IUPAC name of 2,5-bis[5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclopentan-1-one (CID 172844935) is 2,5-bis[5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclopentan-1-one.
What is the SMILES notation for 2,5-bis[5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclopentan-1-one?
The canonical SMILES for 2,5-bis[5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclopentan-1-one is CN(C)c1ccc(C=CC=CC=C2CCC(=CC=CC=Cc3ccc(N(C)C)cc3)C2=O)cc1.
What is the InChIKey of 2,5-bis[5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclopentan-1-one?
The InChIKey is XHEOUOOHSQSABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O/c1-32(2)29-21-15-25(16-22-29)11-7-5-9-13-27-19-20-28(31(27)34)14-10-6-8-12-26-17-23-30(24-18-26)33(3)4/h5-18,21-24H,19-20H2,1-4H3.
What are the key properties of 2,5-bis[5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclopentan-1-one?
2,5-bis[5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclopentan-1-one has a molecular weight of 450.63 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclopentan-1-one is sourced from PubChem (CID 172844935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).