(E)-3-(3-fluorophenyl)-N-(4-phthalazin-1-yloxyphenyl)prop-2-enamide

C23H16FN3O2 — CID 75450566

IUPAC(E)-3-(3-fluorophenyl)-N-(4-phthalazin-1-yloxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)Nc1ccc(Oc2nncc3ccccc23)cc1
InChIInChI=1S/C23H16FN3O2/c24-18-6-3-4-16(14-18)8-13-22(28)26-19-9-11-20(12-10-19)29-23-21-7-2-1-5-17(21)15-25-27-23/h1-15H,(H,26,28)/b13-8+
InChIKeyYTLCWMUXMBAYGC-MDWZMJQESA-N
MW385.40 g/mol
LogP5.21
Rot. Bonds5

About (E)-3-(3-fluorophenyl)-N-(4-phthalazin-1-yloxyphenyl)prop-2-enamide

(E)-3-(3-fluorophenyl)-N-(4-phthalazin-1-yloxyphenyl)prop-2-enamide (PubChem CID 75450566) has the molecular formula C23H16FN3O2 and a molecular weight of 385.40 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-N-(4-phthalazin-1-yloxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-N-(4-phthalazin-1-yloxyphenyl)prop-2-enamide
PubChem CID75450566
Molecular FormulaC23H16FN3O2
Molecular Weight385.40 g/mol
Exact Mass385.12
IUPAC Name(E)-3-(3-fluorophenyl)-N-(4-phthalazin-1-yloxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)Nc1ccc(Oc2nncc3ccccc23)cc1
InChIInChI=1S/C23H16FN3O2/c24-18-6-3-4-16(14-18)8-13-22(28)26-19-9-11-20(12-10-19)29-23-21-7-2-1-5-17(21)15-25-27-23/h1-15H,(H,26,28)/b13-8+
InChIKeyYTLCWMUXMBAYGC-MDWZMJQESA-N
XLogP5.21
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.40
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-N-(4-phthalazin-1-yloxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-fluorophenyl)-N-(4-phthalazin-1-yloxyphenyl)prop-2-enamide (CID 75450566) is (E)-3-(3-fluorophenyl)-N-(4-phthalazin-1-yloxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-N-(4-phthalazin-1-yloxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluorophenyl)-N-(4-phthalazin-1-yloxyphenyl)prop-2-enamide is O=C(/C=C/c1cccc(F)c1)Nc1ccc(Oc2nncc3ccccc23)cc1.
What is the InChIKey of (E)-3-(3-fluorophenyl)-N-(4-phthalazin-1-yloxyphenyl)prop-2-enamide?
The InChIKey is YTLCWMUXMBAYGC-MDWZMJQESA-N. The full InChI is InChI=1S/C23H16FN3O2/c24-18-6-3-4-16(14-18)8-13-22(28)26-19-9-11-20(12-10-19)29-23-21-7-2-1-5-17(21)15-25-27-23/h1-15H,(H,26,28)/b13-8+.
What are the key properties of (E)-3-(3-fluorophenyl)-N-(4-phthalazin-1-yloxyphenyl)prop-2-enamide?
(E)-3-(3-fluorophenyl)-N-(4-phthalazin-1-yloxyphenyl)prop-2-enamide has a molecular weight of 385.40 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-N-(4-phthalazin-1-yloxyphenyl)prop-2-enamide is sourced from PubChem (CID 75450566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).