1-[5-ethenyl-2-[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone

C28H28FNO2 — CID 145464820

IUPAC1-[5-ethenyl-2-[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone
SMILESC=Cc1c(/C=C\C)nc(-c2ccc(-c3ccc(C(C)(C)F)cc3)cc2)c(OC)c1C(C)=O
InChIInChI=1S/C28H28FNO2/c1-7-9-24-23(8-2)25(18(3)31)27(32-6)26(30-24)21-12-10-19(11-13-21)20-14-16-22(17-15-20)28(4,5)29/h7-17H,2H2,1,3-6H3/b9-7-
InChIKeyGKNQMKHBEXKJBU-CLFYSBASSA-N
MW429.54 g/mol
LogP7.51
Rot. Bonds7

About 1-[5-ethenyl-2-[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone

1-[5-ethenyl-2-[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone (PubChem CID 145464820) has the molecular formula C28H28FNO2 and a molecular weight of 429.54 g/mol. Its IUPAC name is 1-[5-ethenyl-2-[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-ethenyl-2-[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone
PubChem CID145464820
Molecular FormulaC28H28FNO2
Molecular Weight429.54 g/mol
Exact Mass429.21
IUPAC Name1-[5-ethenyl-2-[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone
SMILESC=Cc1c(/C=C\C)nc(-c2ccc(-c3ccc(C(C)(C)F)cc3)cc2)c(OC)c1C(C)=O
InChIInChI=1S/C28H28FNO2/c1-7-9-24-23(8-2)25(18(3)31)27(32-6)26(30-24)21-12-10-19(11-13-21)20-14-16-22(17-15-20)28(4,5)29/h7-17H,2H2,1,3-6H3/b9-7-
InChIKeyGKNQMKHBEXKJBU-CLFYSBASSA-N
XLogP7.51
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-ethenyl-2-[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone?
The IUPAC name of 1-[5-ethenyl-2-[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone (CID 145464820) is 1-[5-ethenyl-2-[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-ethenyl-2-[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone?
The canonical SMILES for 1-[5-ethenyl-2-[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone is C=Cc1c(/C=C\C)nc(-c2ccc(-c3ccc(C(C)(C)F)cc3)cc2)c(OC)c1C(C)=O.
What is the InChIKey of 1-[5-ethenyl-2-[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone?
The InChIKey is GKNQMKHBEXKJBU-CLFYSBASSA-N. The full InChI is InChI=1S/C28H28FNO2/c1-7-9-24-23(8-2)25(18(3)31)27(32-6)26(30-24)21-12-10-19(11-13-21)20-14-16-22(17-15-20)28(4,5)29/h7-17H,2H2,1,3-6H3/b9-7-.
What are the key properties of 1-[5-ethenyl-2-[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone?
1-[5-ethenyl-2-[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone has a molecular weight of 429.54 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethenyl-2-[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone is sourced from PubChem (CID 145464820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).