(E)-3-[4-(benzhydrylideneamino)oxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one

C28H20FNO2 — CID 171352420

IUPAC(E)-3-[4-(benzhydrylideneamino)oxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(ON=C(c2ccccc2)c2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H20FNO2/c29-25-16-14-22(15-17-25)27(31)20-13-21-11-18-26(19-12-21)32-30-28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-20H/b20-13+
InChIKeyPRBURSNPNWRCRI-DEDYPNTBSA-N
MW421.47 g/mol
LogP6.55
Rot. Bonds7

About (E)-3-[4-(benzhydrylideneamino)oxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one

(E)-3-[4-(benzhydrylideneamino)oxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 171352420) has the molecular formula C28H20FNO2 and a molecular weight of 421.47 g/mol. Its IUPAC name is (E)-3-[4-(benzhydrylideneamino)oxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(benzhydrylideneamino)oxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID171352420
Molecular FormulaC28H20FNO2
Molecular Weight421.47 g/mol
Exact Mass421.15
IUPAC Name(E)-3-[4-(benzhydrylideneamino)oxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(ON=C(c2ccccc2)c2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H20FNO2/c29-25-16-14-22(15-17-25)27(31)20-13-21-11-18-26(19-12-21)32-30-28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-20H/b20-13+
InChIKeyPRBURSNPNWRCRI-DEDYPNTBSA-N
XLogP6.55
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(benzhydrylideneamino)oxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(benzhydrylideneamino)oxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one (CID 171352420) is (E)-3-[4-(benzhydrylideneamino)oxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(benzhydrylideneamino)oxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(benzhydrylideneamino)oxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(ON=C(c2ccccc2)c2ccccc2)cc1)c1ccc(F)cc1.
What is the InChIKey of (E)-3-[4-(benzhydrylideneamino)oxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is PRBURSNPNWRCRI-DEDYPNTBSA-N. The full InChI is InChI=1S/C28H20FNO2/c29-25-16-14-22(15-17-25)27(31)20-13-21-11-18-26(19-12-21)32-30-28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-20H/b20-13+.
What are the key properties of (E)-3-[4-(benzhydrylideneamino)oxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
(E)-3-[4-(benzhydrylideneamino)oxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 421.47 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(benzhydrylideneamino)oxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 171352420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).