(E)-4-[4-[3-(5-ethyl-2-pyridinyl)propyl]phenyl]-3-methylbut-3-en-2-one;propan-2-one

C24H31NO2 — CID 142872927

IUPAC(E)-4-[4-[3-(5-ethyl-2-pyridinyl)propyl]phenyl]-3-methylbut-3-en-2-one;propan-2-one
SMILESCC(C)=O.CCc1ccc(CCCc2ccc(/C=C(\C)C(C)=O)cc2)nc1
InChIInChI=1S/C21H25NO.C3H6O/c1-4-18-12-13-21(22-15-18)7-5-6-19-8-10-20(11-9-19)14-16(2)17(3)23;1-3(2)4/h8-15H,4-7H2,1-3H3;1-2H3/b16-14+;
InChIKeyGRVMRWMTMZFCKD-BACBYAOASA-N
MW365.52 g/mol
LogP5.41
Rot. Bonds7

About (E)-4-[4-[3-(5-ethyl-2-pyridinyl)propyl]phenyl]-3-methylbut-3-en-2-one;propan-2-one

(E)-4-[4-[3-(5-ethyl-2-pyridinyl)propyl]phenyl]-3-methylbut-3-en-2-one;propan-2-one (PubChem CID 142872927) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is (E)-4-[4-[3-(5-ethyl-2-pyridinyl)propyl]phenyl]-3-methylbut-3-en-2-one;propan-2-one.

Molecular Properties

Compound Name(E)-4-[4-[3-(5-ethyl-2-pyridinyl)propyl]phenyl]-3-methylbut-3-en-2-one;propan-2-one
PubChem CID142872927
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name(E)-4-[4-[3-(5-ethyl-2-pyridinyl)propyl]phenyl]-3-methylbut-3-en-2-one;propan-2-one
SMILESCC(C)=O.CCc1ccc(CCCc2ccc(/C=C(\C)C(C)=O)cc2)nc1
InChIInChI=1S/C21H25NO.C3H6O/c1-4-18-12-13-21(22-15-18)7-5-6-19-8-10-20(11-9-19)14-16(2)17(3)23;1-3(2)4/h8-15H,4-7H2,1-3H3;1-2H3/b16-14+;
InChIKeyGRVMRWMTMZFCKD-BACBYAOASA-N
XLogP5.41
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[4-[3-(5-ethyl-2-pyridinyl)propyl]phenyl]-3-methylbut-3-en-2-one;propan-2-one with MolForge

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Related Compounds

1-(5-ethyl-2-pyridinyl)heptan-4-one
CID 79738865
CID 89318794
CID 89318794
2-bromo-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-enoic acid
CID 141245555
4-(5-ethyl-2-pyridinyl)butan-1-ol
CID 79737697
5-(6-ethyl-3-pyridinyl)pentan-2-one
CID 14347476
4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzaldehyde;oxalic acid
CID 87789776
2-amino-3-[4-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]propanoic acid
CID 142964377
2-(5-ethyl-2-pyridinyl)ethanol;4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzaldehyde
CID 158188022
3-[(4-octylphenyl)methylidene]pentane-2,4-dione
CID 19104285
2-(5-ethyl-2-pyridinyl)ethanamine;hydrochloride
CID 76847658
ethane;(Z)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-N-methyl-2-methylsulfanylprop-2-enamide;formaldehyde
CID 142844864
ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate
CID 104503609

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[3-(5-ethyl-2-pyridinyl)propyl]phenyl]-3-methylbut-3-en-2-one;propan-2-one?
The IUPAC name of (E)-4-[4-[3-(5-ethyl-2-pyridinyl)propyl]phenyl]-3-methylbut-3-en-2-one;propan-2-one (CID 142872927) is (E)-4-[4-[3-(5-ethyl-2-pyridinyl)propyl]phenyl]-3-methylbut-3-en-2-one;propan-2-one.
What is the SMILES notation for (E)-4-[4-[3-(5-ethyl-2-pyridinyl)propyl]phenyl]-3-methylbut-3-en-2-one;propan-2-one?
The canonical SMILES for (E)-4-[4-[3-(5-ethyl-2-pyridinyl)propyl]phenyl]-3-methylbut-3-en-2-one;propan-2-one is CC(C)=O.CCc1ccc(CCCc2ccc(/C=C(\C)C(C)=O)cc2)nc1.
What is the InChIKey of (E)-4-[4-[3-(5-ethyl-2-pyridinyl)propyl]phenyl]-3-methylbut-3-en-2-one;propan-2-one?
The InChIKey is GRVMRWMTMZFCKD-BACBYAOASA-N. The full InChI is InChI=1S/C21H25NO.C3H6O/c1-4-18-12-13-21(22-15-18)7-5-6-19-8-10-20(11-9-19)14-16(2)17(3)23;1-3(2)4/h8-15H,4-7H2,1-3H3;1-2H3/b16-14+;.
What are the key properties of (E)-4-[4-[3-(5-ethyl-2-pyridinyl)propyl]phenyl]-3-methylbut-3-en-2-one;propan-2-one?
(E)-4-[4-[3-(5-ethyl-2-pyridinyl)propyl]phenyl]-3-methylbut-3-en-2-one;propan-2-one has a molecular weight of 365.52 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[3-(5-ethyl-2-pyridinyl)propyl]phenyl]-3-methylbut-3-en-2-one;propan-2-one is sourced from PubChem (CID 142872927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).