(Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one

C22H17FN2O — CID 134850123

IUPAC(Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one
SMILESC#CCN/C(=C\C(=O)c1ccccc1)c1ccc(-c2cccc(F)c2)[nH]1
InChIInChI=1S/C22H17FN2O/c1-2-13-24-21(15-22(26)16-7-4-3-5-8-16)20-12-11-19(25-20)17-9-6-10-18(23)14-17/h1,3-12,14-15,24-25H,13H2/b21-15-
InChIKeyRHAUJSWFFLEFHX-QNGOZBTKSA-N
MW344.39 g/mol
LogP4.27
Rot. Bonds6

About (Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one

(Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one (PubChem CID 134850123) has the molecular formula C22H17FN2O and a molecular weight of 344.39 g/mol. Its IUPAC name is (Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one
PubChem CID134850123
Molecular FormulaC22H17FN2O
Molecular Weight344.39 g/mol
Exact Mass344.13
IUPAC Name(Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one
SMILESC#CCN/C(=C\C(=O)c1ccccc1)c1ccc(-c2cccc(F)c2)[nH]1
InChIInChI=1S/C22H17FN2O/c1-2-13-24-21(15-22(26)16-7-4-3-5-8-16)20-12-11-19(25-20)17-9-6-10-18(23)14-17/h1,3-12,14-15,24-25H,13H2/b21-15-
InChIKeyRHAUJSWFFLEFHX-QNGOZBTKSA-N
XLogP4.27
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one?
The IUPAC name of (Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one (CID 134850123) is (Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one?
The canonical SMILES for (Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one is C#CCN/C(=C\C(=O)c1ccccc1)c1ccc(-c2cccc(F)c2)[nH]1.
What is the InChIKey of (Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one?
The InChIKey is RHAUJSWFFLEFHX-QNGOZBTKSA-N. The full InChI is InChI=1S/C22H17FN2O/c1-2-13-24-21(15-22(26)16-7-4-3-5-8-16)20-12-11-19(25-20)17-9-6-10-18(23)14-17/h1,3-12,14-15,24-25H,13H2/b21-15-.
What are the key properties of (Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one?
(Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one has a molecular weight of 344.39 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one is sourced from PubChem (CID 134850123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).