1-[3-ethyl-5-methyl-2-[4-(4-methylphenyl)phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-2-one

C30H37NO3 — CID 145465535

IUPAC1-[3-ethyl-5-methyl-2-[4-(4-methylphenyl)phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-2-one
SMILESC/C=C\c1nc(-c2ccc(-c3ccc(C)cc3)cc2)c(CC)c(C(C)=O)c1C.CC(C)=O.CO
InChIInChI=1S/C26H27NO.C3H6O.CH4O/c1-6-8-24-18(4)25(19(5)28)23(7-2)26(27-24)22-15-13-21(14-16-22)20-11-9-17(3)10-12-20;1-3(2)4;1-2/h6,8-16H,7H2,1-5H3;1-2H3;2H,1H3/b8-6-;;
InChIKeyRYMDREICBBILBX-OTDBEEGXSA-N
MW459.63 g/mol
LogP7.03
Rot. Bonds5

About 1-[3-ethyl-5-methyl-2-[4-(4-methylphenyl)phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-2-one

1-[3-ethyl-5-methyl-2-[4-(4-methylphenyl)phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-2-one (PubChem CID 145465535) has the molecular formula C30H37NO3 and a molecular weight of 459.63 g/mol. Its IUPAC name is 1-[3-ethyl-5-methyl-2-[4-(4-methylphenyl)phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-2-one.

Molecular Properties

Compound Name1-[3-ethyl-5-methyl-2-[4-(4-methylphenyl)phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-2-one
PubChem CID145465535
Molecular FormulaC30H37NO3
Molecular Weight459.63 g/mol
Exact Mass459.28
IUPAC Name1-[3-ethyl-5-methyl-2-[4-(4-methylphenyl)phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-2-one
SMILESC/C=C\c1nc(-c2ccc(-c3ccc(C)cc3)cc2)c(CC)c(C(C)=O)c1C.CC(C)=O.CO
InChIInChI=1S/C26H27NO.C3H6O.CH4O/c1-6-8-24-18(4)25(19(5)28)23(7-2)26(27-24)22-15-13-21(14-16-22)20-11-9-17(3)10-12-20;1-3(2)4;1-2/h6,8-16H,7H2,1-5H3;1-2H3;2H,1H3/b8-6-;;
InChIKeyRYMDREICBBILBX-OTDBEEGXSA-N
XLogP7.03
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 57.03
H-Bond Donors ≤ 51
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-ethyl-2-[4-(4-methanimidoylphenyl)phenyl]-N,5-dimethyl-6-[(Z)-prop-1-enyl]pyridine-4-carboxamide
CID 145464984
1-[5-ethenyl-2-[4-(4-methoxyphenyl)phenyl]-3-methyl-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone
CID 145464930
5-ethenyl-3-methoxy-2-[4-(4-methylphenyl)phenyl]-6-[(Z)-prop-1-enyl]-4-prop-1-en-2-ylpyridine
CID 145465049
1-[2-[4-(4-chlorophenyl)phenyl]-5-ethenyl-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone
CID 145464994
ethane;1-[3-ethenyl-6-[4-(4-methylphenyl)phenyl]-2-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-1-ol
CID 145464947
1-[5-ethenyl-2-[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone
CID 145464820
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
2-amino-4-methyl-6-(4-methylphenyl)pyrimidine-5-carbohydrazide
CID 54851744
1-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]ethanone
CID 63524041
[5-ethyl-4-(4-methylphenyl)-1H-imidazol-2-yl]methanol
CID 105470027
7-ethyl-4-methyl-2-phenyl-3,8-bis[(Z)-prop-1-enyl]quinoline
CID 166885144

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-5-methyl-2-[4-(4-methylphenyl)phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-2-one?
The IUPAC name of 1-[3-ethyl-5-methyl-2-[4-(4-methylphenyl)phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-2-one (CID 145465535) is 1-[3-ethyl-5-methyl-2-[4-(4-methylphenyl)phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-2-one.
What is the SMILES notation for 1-[3-ethyl-5-methyl-2-[4-(4-methylphenyl)phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-2-one?
The canonical SMILES for 1-[3-ethyl-5-methyl-2-[4-(4-methylphenyl)phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-2-one is C/C=C\c1nc(-c2ccc(-c3ccc(C)cc3)cc2)c(CC)c(C(C)=O)c1C.CC(C)=O.CO.
What is the InChIKey of 1-[3-ethyl-5-methyl-2-[4-(4-methylphenyl)phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-2-one?
The InChIKey is RYMDREICBBILBX-OTDBEEGXSA-N. The full InChI is InChI=1S/C26H27NO.C3H6O.CH4O/c1-6-8-24-18(4)25(19(5)28)23(7-2)26(27-24)22-15-13-21(14-16-22)20-11-9-17(3)10-12-20;1-3(2)4;1-2/h6,8-16H,7H2,1-5H3;1-2H3;2H,1H3/b8-6-;;.
What are the key properties of 1-[3-ethyl-5-methyl-2-[4-(4-methylphenyl)phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-2-one?
1-[3-ethyl-5-methyl-2-[4-(4-methylphenyl)phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-2-one has a molecular weight of 459.63 g/mol, XLogP of 7.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-5-methyl-2-[4-(4-methylphenyl)phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;methanol;propan-2-one is sourced from PubChem (CID 145465535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).