ethane;1-[3-ethenyl-6-[4-(4-methylphenyl)phenyl]-2-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-1-ol

C33H47NO3 — CID 145464947

IUPACethane;1-[3-ethenyl-6-[4-(4-methylphenyl)phenyl]-2-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-1-ol
SMILESC=Cc1c(C(C)=O)cc(-c2ccc(-c3ccc(C)cc3)cc2)nc1/C=C\C.CC.CC.CCCO.CO
InChIInChI=1S/C25H23NO.C3H8O.2C2H6.CH4O/c1-5-7-24-22(6-2)23(18(4)27)16-25(26-24)21-14-12-20(13-15-21)19-10-8-17(3)9-11-19;1-2-3-4;3*1-2/h5-16H,2H2,1,3-4H3;4H,2-3H2,1H3;2*1-2H3;2H,1H3/b7-5-;;;;
InChIKeyQYCVYVBERCNBCQ-IHQBDCQDSA-N
MW505.74 g/mol
LogP8.65
Rot. Bonds6

About ethane;1-[3-ethenyl-6-[4-(4-methylphenyl)phenyl]-2-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-1-ol

ethane;1-[3-ethenyl-6-[4-(4-methylphenyl)phenyl]-2-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-1-ol (PubChem CID 145464947) has the molecular formula C33H47NO3 and a molecular weight of 505.74 g/mol. Its IUPAC name is ethane;1-[3-ethenyl-6-[4-(4-methylphenyl)phenyl]-2-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-1-ol.

Molecular Properties

Compound Nameethane;1-[3-ethenyl-6-[4-(4-methylphenyl)phenyl]-2-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-1-ol
PubChem CID145464947
Molecular FormulaC33H47NO3
Molecular Weight505.74 g/mol
Exact Mass505.36
IUPAC Nameethane;1-[3-ethenyl-6-[4-(4-methylphenyl)phenyl]-2-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-1-ol
SMILESC=Cc1c(C(C)=O)cc(-c2ccc(-c3ccc(C)cc3)cc2)nc1/C=C\C.CC.CC.CCCO.CO
InChIInChI=1S/C25H23NO.C3H8O.2C2H6.CH4O/c1-5-7-24-22(6-2)23(18(4)27)16-25(26-24)21-14-12-20(13-15-21)19-10-8-17(3)9-11-19;1-2-3-4;3*1-2/h5-16H,2H2,1,3-4H3;4H,2-3H2,1H3;2*1-2H3;2H,1H3/b7-5-;;;;
InChIKeyQYCVYVBERCNBCQ-IHQBDCQDSA-N
XLogP8.65
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.74
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;1-[5-ethenyl-3-ethyl-2-[4-(4-methylphenyl)phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol
CID 145465169
3-ethenyl-N-ethyl-6-[4-[4-[(E)-3-methylpent-3-enyl]phenyl]phenyl]-2-[(Z)-prop-1-enyl]pyridine-4-carboxamide
CID 145464910
3-ethenyl-N-hydroxy-6-[4-[(2Z,4E)-7-methylocta-2,4,6-trien-4-yl]phenyl]-2-[(Z)-prop-1-enyl]pyridine-4-carboxamide
CID 145465283
1-[5-ethenyl-2-[4-(4-methoxyphenyl)phenyl]-3-methyl-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone
CID 145464930
1-[3-ethyl-5-methyl-2-[4-(4-methylphenyl)phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-2-one
CID 145465535
5-ethenyl-3-methoxy-2-[4-(4-methylphenyl)phenyl]-6-[(Z)-prop-1-enyl]-4-prop-1-en-2-ylpyridine
CID 145465049
3-ethenyl-N-hydroxy-2-[(Z)-prop-1-enyl]-6-[4-(4-propoxyphenyl)cyclohepta-1,3,5-trien-1-yl]pyridine-4-carboxamide
CID 145465485
1-[2-[4-(4-chlorophenyl)phenyl]-5-ethenyl-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone
CID 145464994
1-[6-(4-chlorophenyl)-2,3-bis(ethenyl)-4-pyridinyl]-2-(ethylamino)butan-1-one
CID 144802732
1-[2-[4-[4-[(E)-but-2-en-2-yl]phenyl]phenyl]-5-ethenyl-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone
CID 145464889
1-[2-[4-[4-[(E)-but-2-en-2-yl]phenyl]phenyl]-5-ethenyl-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;ethane;prop-1-en-2-ol
CID 145464888
1-[2-(4-methylphenyl)-1,6-naphthyridin-4-yl]ethanone
CID 145465231

Frequently Asked Questions

What is the IUPAC name of ethane;1-[3-ethenyl-6-[4-(4-methylphenyl)phenyl]-2-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-1-ol?
The IUPAC name of ethane;1-[3-ethenyl-6-[4-(4-methylphenyl)phenyl]-2-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-1-ol (CID 145464947) is ethane;1-[3-ethenyl-6-[4-(4-methylphenyl)phenyl]-2-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-1-ol.
What is the SMILES notation for ethane;1-[3-ethenyl-6-[4-(4-methylphenyl)phenyl]-2-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-1-ol?
The canonical SMILES for ethane;1-[3-ethenyl-6-[4-(4-methylphenyl)phenyl]-2-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-1-ol is C=Cc1c(C(C)=O)cc(-c2ccc(-c3ccc(C)cc3)cc2)nc1/C=C\C.CC.CC.CCCO.CO.
What is the InChIKey of ethane;1-[3-ethenyl-6-[4-(4-methylphenyl)phenyl]-2-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-1-ol?
The InChIKey is QYCVYVBERCNBCQ-IHQBDCQDSA-N. The full InChI is InChI=1S/C25H23NO.C3H8O.2C2H6.CH4O/c1-5-7-24-22(6-2)23(18(4)27)16-25(26-24)21-14-12-20(13-15-21)19-10-8-17(3)9-11-19;1-2-3-4;3*1-2/h5-16H,2H2,1,3-4H3;4H,2-3H2,1H3;2*1-2H3;2H,1H3/b7-5-;;;;.
What are the key properties of ethane;1-[3-ethenyl-6-[4-(4-methylphenyl)phenyl]-2-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-1-ol?
ethane;1-[3-ethenyl-6-[4-(4-methylphenyl)phenyl]-2-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-1-ol has a molecular weight of 505.74 g/mol, XLogP of 8.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[3-ethenyl-6-[4-(4-methylphenyl)phenyl]-2-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-1-ol is sourced from PubChem (CID 145464947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).