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

C22H23FN2O2 — CID 54563451

IUPAC3-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-2-propan-2-yl-3-pyridinyl]prop-2-enal
SMILESCC(C)c1nc(N(C)C)c(C=CC=O)c(-c2ccc(F)cc2)c1C=CC=O
InChIInChI=1S/C22H23FN2O2/c1-15(2)21-18(7-5-13-26)20(16-9-11-17(23)12-10-16)19(8-6-14-27)22(24-21)25(3)4/h5-15H,1-4H3
InChIKeyZSEIZSZQFJLFST-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.50
Rot. Bonds7

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

3-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-2-propan-2-yl-3-pyridinyl]prop-2-enal (PubChem CID 54563451) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-2-propan-2-yl-3-pyridinyl]prop-2-enal.

Molecular Properties

Compound Name3-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-2-propan-2-yl-3-pyridinyl]prop-2-enal
PubChem CID54563451
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Name3-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-2-propan-2-yl-3-pyridinyl]prop-2-enal
SMILESCC(C)c1nc(N(C)C)c(C=CC=O)c(-c2ccc(F)cc2)c1C=CC=O
InChIInChI=1S/C22H23FN2O2/c1-15(2)21-18(7-5-13-26)20(16-9-11-17(23)12-10-16)19(8-6-14-27)22(24-21)25(3)4/h5-15H,1-4H3
InChIKeyZSEIZSZQFJLFST-UHFFFAOYSA-N
XLogP4.50
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(4-fluorophenyl)-5-[(E)-3-oxoprop-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]prop-2-enal
CID 15924228
(E)-3-[5-(4-fluorophenyl)-2-oxo-7-propan-2-yl-1,4-dihydropyrido[2,3-d][1,3]oxazin-6-yl]prop-2-enal
CID 15018295
3-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-enal
CID 54526258
1-[4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 123707101
(E)-3-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]prop-2-enal
CID 88508239
(E)-3-[4-(4-fluorophenyl)-2,6-dimethylpyrimidin-5-yl]prop-2-enal
CID 14513888
(E)-3-[6-(4-fluorophenyl)-7-hydroxy-2,2-dimethyl-4-propan-2-yl-3H-1-benzofuran-5-yl]prop-2-enal
CID 22404359
2-chloro-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carbaldehyde
CID 141264247
[4-(4-fluorophenyl)-2-methyl-5-[(E)-pent-1-enyl]-6-propan-2-yl-3-pyridinyl]methanol
CID 22004996
5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-ylpyridine-3-carbaldehyde
CID 21471309
(E)-7-[5-ethenyl-4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 14652801
9-fluoro-4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine
CID 21362649

Frequently Asked Questions

What is the IUPAC name of 3-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-2-propan-2-yl-3-pyridinyl]prop-2-enal?
The IUPAC name of 3-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-2-propan-2-yl-3-pyridinyl]prop-2-enal (CID 54563451) is 3-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-2-propan-2-yl-3-pyridinyl]prop-2-enal.
What is the SMILES notation for 3-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-2-propan-2-yl-3-pyridinyl]prop-2-enal?
The canonical SMILES for 3-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-2-propan-2-yl-3-pyridinyl]prop-2-enal is CC(C)c1nc(N(C)C)c(C=CC=O)c(-c2ccc(F)cc2)c1C=CC=O.
What is the InChIKey of 3-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-2-propan-2-yl-3-pyridinyl]prop-2-enal?
The InChIKey is ZSEIZSZQFJLFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2/c1-15(2)21-18(7-5-13-26)20(16-9-11-17(23)12-10-16)19(8-6-14-27)22(24-21)25(3)4/h5-15H,1-4H3.
What are the key properties of 3-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-2-propan-2-yl-3-pyridinyl]prop-2-enal?
3-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-2-propan-2-yl-3-pyridinyl]prop-2-enal has a molecular weight of 366.44 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-2-propan-2-yl-3-pyridinyl]prop-2-enal is sourced from PubChem (CID 54563451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).