(E)-4,5,5-trimethyl-2-[(1Z)-3-(methylamino)buta-1,3-dienyl]-1-phenylhept-2-en-1-one

C21H29NO — CID 170091577

IUPAC(E)-4,5,5-trimethyl-2-[(1Z)-3-(methylamino)buta-1,3-dienyl]-1-phenylhept-2-en-1-one
SMILESC=C(/C=C\C(=C/C(C)C(C)(C)CC)C(=O)c1ccccc1)NC
InChIInChI=1S/C21H29NO/c1-7-21(4,5)16(2)15-19(14-13-17(3)22-6)20(23)18-11-9-8-10-12-18/h8-16,22H,3,7H2,1-2,4-6H3/b14-13-,19-15+
InChIKeyJYGIZMLTHLSJEY-GCYSJDCNSA-N
MW311.47 g/mol
LogP5.16
Rot. Bonds8

About (E)-4,5,5-trimethyl-2-[(1Z)-3-(methylamino)buta-1,3-dienyl]-1-phenylhept-2-en-1-one

(E)-4,5,5-trimethyl-2-[(1Z)-3-(methylamino)buta-1,3-dienyl]-1-phenylhept-2-en-1-one (PubChem CID 170091577) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is (E)-4,5,5-trimethyl-2-[(1Z)-3-(methylamino)buta-1,3-dienyl]-1-phenylhept-2-en-1-one.

Molecular Properties

Compound Name(E)-4,5,5-trimethyl-2-[(1Z)-3-(methylamino)buta-1,3-dienyl]-1-phenylhept-2-en-1-one
PubChem CID170091577
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name(E)-4,5,5-trimethyl-2-[(1Z)-3-(methylamino)buta-1,3-dienyl]-1-phenylhept-2-en-1-one
SMILESC=C(/C=C\C(=C/C(C)C(C)(C)CC)C(=O)c1ccccc1)NC
InChIInChI=1S/C21H29NO/c1-7-21(4,5)16(2)15-19(14-13-17(3)22-6)20(23)18-11-9-8-10-12-18/h8-16,22H,3,7H2,1-2,4-6H3/b14-13-,19-15+
InChIKeyJYGIZMLTHLSJEY-GCYSJDCNSA-N
XLogP5.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4,5,5-trimethyl-2-[(1Z)-3-(methylamino)buta-1,3-dienyl]-1-phenylhept-2-en-1-one with MolForge

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Related Compounds

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CID 11788458
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CID 101191321
(3R)-2-methylidene-1,3-diphenylbutan-1-one
CID 10014345
benzoic acid;2,4,4-trimethylhexane-2,3-diol
CID 67160140
(Z,2E)-5-[chloro(tetrafluoro)-λ6-sulfanyl]-1-phenyl-2-propylidenehex-3-en-1-one
CID 146268234
2,2-dimethyl-1-phenylbut-3-en-1-one
CID 569795
ethane;3-methyl-2-methylidene-1-phenylbutan-1-one
CID 91407389
2-hydroxy-1-phenylpent-2-en-1-one
CID 154192343
N'-[(3R,4R)-3-(4-chlorophenyl)-4-methylhex-5-en-3-yl]benzohydrazide
CID 101191317
N-[(2R)-3-ethyl-2-hydroxypentan-3-yl]benzamide
CID 40534992
2-[(tert-butylamino)methyl]-1-phenylprop-2-en-1-one;hydrochloride
CID 12678976
2-methylidene-1-phenylbutane-1,3-dione
CID 11344281

Frequently Asked Questions

What is the IUPAC name of (E)-4,5,5-trimethyl-2-[(1Z)-3-(methylamino)buta-1,3-dienyl]-1-phenylhept-2-en-1-one?
The IUPAC name of (E)-4,5,5-trimethyl-2-[(1Z)-3-(methylamino)buta-1,3-dienyl]-1-phenylhept-2-en-1-one (CID 170091577) is (E)-4,5,5-trimethyl-2-[(1Z)-3-(methylamino)buta-1,3-dienyl]-1-phenylhept-2-en-1-one.
What is the SMILES notation for (E)-4,5,5-trimethyl-2-[(1Z)-3-(methylamino)buta-1,3-dienyl]-1-phenylhept-2-en-1-one?
The canonical SMILES for (E)-4,5,5-trimethyl-2-[(1Z)-3-(methylamino)buta-1,3-dienyl]-1-phenylhept-2-en-1-one is C=C(/C=C\C(=C/C(C)C(C)(C)CC)C(=O)c1ccccc1)NC.
What is the InChIKey of (E)-4,5,5-trimethyl-2-[(1Z)-3-(methylamino)buta-1,3-dienyl]-1-phenylhept-2-en-1-one?
The InChIKey is JYGIZMLTHLSJEY-GCYSJDCNSA-N. The full InChI is InChI=1S/C21H29NO/c1-7-21(4,5)16(2)15-19(14-13-17(3)22-6)20(23)18-11-9-8-10-12-18/h8-16,22H,3,7H2,1-2,4-6H3/b14-13-,19-15+.
What are the key properties of (E)-4,5,5-trimethyl-2-[(1Z)-3-(methylamino)buta-1,3-dienyl]-1-phenylhept-2-en-1-one?
(E)-4,5,5-trimethyl-2-[(1Z)-3-(methylamino)buta-1,3-dienyl]-1-phenylhept-2-en-1-one has a molecular weight of 311.47 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,5,5-trimethyl-2-[(1Z)-3-(methylamino)buta-1,3-dienyl]-1-phenylhept-2-en-1-one is sourced from PubChem (CID 170091577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).