(E)-3-[4-(4-fluorophenyl)-5-[(E)-3-oxoprop-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]prop-2-enal

C23H24FNO2 — CID 15924228

IUPAC(E)-3-[4-(4-fluorophenyl)-5-[(E)-3-oxoprop-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]prop-2-enal
SMILESCC(C)c1nc(C(C)C)c(/C=C/C=O)c(-c2ccc(F)cc2)c1/C=C/C=O
InChIInChI=1S/C23H24FNO2/c1-15(2)22-19(7-5-13-26)21(17-9-11-18(24)12-10-17)20(8-6-14-27)23(25-22)16(3)4/h5-16H,1-4H3/b7-5+,8-6+
InChIKeyOHNCNNKVDYYQQH-KQQUZDAGSA-N
MW365.45 g/mol
LogP5.56
Rot. Bonds7

About (E)-3-[4-(4-fluorophenyl)-5-[(E)-3-oxoprop-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]prop-2-enal

(E)-3-[4-(4-fluorophenyl)-5-[(E)-3-oxoprop-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]prop-2-enal (PubChem CID 15924228) has the molecular formula C23H24FNO2 and a molecular weight of 365.45 g/mol. Its IUPAC name is (E)-3-[4-(4-fluorophenyl)-5-[(E)-3-oxoprop-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[4-(4-fluorophenyl)-5-[(E)-3-oxoprop-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]prop-2-enal
PubChem CID15924228
Molecular FormulaC23H24FNO2
Molecular Weight365.45 g/mol
Exact Mass365.18
IUPAC Name(E)-3-[4-(4-fluorophenyl)-5-[(E)-3-oxoprop-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]prop-2-enal
SMILESCC(C)c1nc(C(C)C)c(/C=C/C=O)c(-c2ccc(F)cc2)c1/C=C/C=O
InChIInChI=1S/C23H24FNO2/c1-15(2)22-19(7-5-13-26)21(17-9-11-18(24)12-10-17)20(8-6-14-27)23(25-22)16(3)4/h5-16H,1-4H3/b7-5+,8-6+
InChIKeyOHNCNNKVDYYQQH-KQQUZDAGSA-N
XLogP5.56
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.45
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-fluorophenyl)-5-[(E)-3-oxoprop-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]prop-2-enal?
The IUPAC name of (E)-3-[4-(4-fluorophenyl)-5-[(E)-3-oxoprop-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]prop-2-enal (CID 15924228) is (E)-3-[4-(4-fluorophenyl)-5-[(E)-3-oxoprop-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]prop-2-enal.
What is the SMILES notation for (E)-3-[4-(4-fluorophenyl)-5-[(E)-3-oxoprop-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]prop-2-enal?
The canonical SMILES for (E)-3-[4-(4-fluorophenyl)-5-[(E)-3-oxoprop-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]prop-2-enal is CC(C)c1nc(C(C)C)c(/C=C/C=O)c(-c2ccc(F)cc2)c1/C=C/C=O.
What is the InChIKey of (E)-3-[4-(4-fluorophenyl)-5-[(E)-3-oxoprop-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]prop-2-enal?
The InChIKey is OHNCNNKVDYYQQH-KQQUZDAGSA-N. The full InChI is InChI=1S/C23H24FNO2/c1-15(2)22-19(7-5-13-26)21(17-9-11-18(24)12-10-17)20(8-6-14-27)23(25-22)16(3)4/h5-16H,1-4H3/b7-5+,8-6+.
What are the key properties of (E)-3-[4-(4-fluorophenyl)-5-[(E)-3-oxoprop-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]prop-2-enal?
(E)-3-[4-(4-fluorophenyl)-5-[(E)-3-oxoprop-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]prop-2-enal has a molecular weight of 365.45 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-fluorophenyl)-5-[(E)-3-oxoprop-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]prop-2-enal is sourced from PubChem (CID 15924228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).