1-[4-[(E)-3-(1H-imidazol-2-yl)-3-oxoprop-1-enyl]phenyl]-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one

C21H13F5N2O2 — CID 162054707

IUPAC1-[4-[(E)-3-(1H-imidazol-2-yl)-3-oxoprop-1-enyl]phenyl]-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one
SMILESO=C(Cc1ccc(/C=C/C(=O)c2ncc[nH]2)cc1)Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H13F5N2O2/c22-16-14(17(23)19(25)20(26)18(16)24)10-13(29)9-12-3-1-11(2-4-12)5-6-15(30)21-27-7-8-28-21/h1-8H,9-10H2,(H,27,28)/b6-5+
InChIKeyYZAFSBJQGPIGEE-AATRIKPKSA-N
MW420.34 g/mol
LogP4.36
Rot. Bonds7

About 1-[4-[(E)-3-(1H-imidazol-2-yl)-3-oxoprop-1-enyl]phenyl]-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one

1-[4-[(E)-3-(1H-imidazol-2-yl)-3-oxoprop-1-enyl]phenyl]-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one (PubChem CID 162054707) has the molecular formula C21H13F5N2O2 and a molecular weight of 420.34 g/mol. Its IUPAC name is 1-[4-[(E)-3-(1H-imidazol-2-yl)-3-oxoprop-1-enyl]phenyl]-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-[4-[(E)-3-(1H-imidazol-2-yl)-3-oxoprop-1-enyl]phenyl]-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one
PubChem CID162054707
Molecular FormulaC21H13F5N2O2
Molecular Weight420.34 g/mol
Exact Mass420.09
IUPAC Name1-[4-[(E)-3-(1H-imidazol-2-yl)-3-oxoprop-1-enyl]phenyl]-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one
SMILESO=C(Cc1ccc(/C=C/C(=O)c2ncc[nH]2)cc1)Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H13F5N2O2/c22-16-14(17(23)19(25)20(26)18(16)24)10-13(29)9-12-3-1-11(2-4-12)5-6-15(30)21-27-7-8-28-21/h1-8H,9-10H2,(H,27,28)/b6-5+
InChIKeyYZAFSBJQGPIGEE-AATRIKPKSA-N
XLogP4.36
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(1H-imidazol-2-yl)-3-phenylprop-2-en-1-one
CID 18549682
N-[2-[4-[3-(1H-imidazol-2-yl)-3-oxoprop-1-enyl]phenyl]cyclohexyl]acetamide
CID 155355182
N-[2-[4-[(E)-3-(1H-imidazol-2-yl)-3-oxoprop-1-enyl]phenyl]-4-methoxyphenyl]acetamide
CID 155647381
1-(4-fluorophenyl)-3-pyridin-4-ylpropan-2-one
CID 62551750
(E)-4-[4-(2-oxopropyl)phenyl]but-3-en-2-one
CID 130348603
(E)-3-(4-fluorophenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 71307712
(E)-3-(4-fluorophenyl)-1-pyrazin-2-ylprop-2-en-1-one
CID 146001170
(E)-N-methyl-3-[4-(2-oxopropyl)phenyl]prop-2-enamide
CID 70527941
N-methyl-3-[4-(2-oxopropyl)phenyl]prop-2-enamide
CID 70527944
N'-(2-oxoethyl)-N'-[(E)-3-phenylprop-2-enoyl]-1H-imidazole-2-carbohydrazide
CID 22112962
(E)-3-(4-fluorophenyl)-N'-(2-phenylacetyl)prop-2-enehydrazide
CID 923626
2-[4-[(E)-3-hydroxy-3-(1H-imidazol-2-yl)prop-1-enyl]phenyl]-N-phenylacetamide
CID 155381875

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-(1H-imidazol-2-yl)-3-oxoprop-1-enyl]phenyl]-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one?
The IUPAC name of 1-[4-[(E)-3-(1H-imidazol-2-yl)-3-oxoprop-1-enyl]phenyl]-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one (CID 162054707) is 1-[4-[(E)-3-(1H-imidazol-2-yl)-3-oxoprop-1-enyl]phenyl]-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one.
What is the SMILES notation for 1-[4-[(E)-3-(1H-imidazol-2-yl)-3-oxoprop-1-enyl]phenyl]-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one?
The canonical SMILES for 1-[4-[(E)-3-(1H-imidazol-2-yl)-3-oxoprop-1-enyl]phenyl]-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one is O=C(Cc1ccc(/C=C/C(=O)c2ncc[nH]2)cc1)Cc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-[4-[(E)-3-(1H-imidazol-2-yl)-3-oxoprop-1-enyl]phenyl]-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one?
The InChIKey is YZAFSBJQGPIGEE-AATRIKPKSA-N. The full InChI is InChI=1S/C21H13F5N2O2/c22-16-14(17(23)19(25)20(26)18(16)24)10-13(29)9-12-3-1-11(2-4-12)5-6-15(30)21-27-7-8-28-21/h1-8H,9-10H2,(H,27,28)/b6-5+.
What are the key properties of 1-[4-[(E)-3-(1H-imidazol-2-yl)-3-oxoprop-1-enyl]phenyl]-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one?
1-[4-[(E)-3-(1H-imidazol-2-yl)-3-oxoprop-1-enyl]phenyl]-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one has a molecular weight of 420.34 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-(1H-imidazol-2-yl)-3-oxoprop-1-enyl]phenyl]-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one is sourced from PubChem (CID 162054707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).