(Z)-3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one

C22H17FN2O — CID 134850124

IUPAC(Z)-3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one
SMILESC#CCN/C(=C\C(=O)c1ccccc1)c1ccc(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C22H17FN2O/c1-2-14-24-21(15-22(26)17-6-4-3-5-7-17)20-13-12-19(25-20)16-8-10-18(23)11-9-16/h1,3-13,15,24-25H,14H2/b21-15-
InChIKeyGYSNFVQBAZBTSM-QNGOZBTKSA-N
MW344.39 g/mol
LogP4.27
Rot. Bonds6

About (Z)-3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one

(Z)-3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one (PubChem CID 134850124) has the molecular formula C22H17FN2O and a molecular weight of 344.39 g/mol. Its IUPAC name is (Z)-3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one
PubChem CID134850124
Molecular FormulaC22H17FN2O
Molecular Weight344.39 g/mol
Exact Mass344.13
IUPAC Name(Z)-3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one
SMILESC#CCN/C(=C\C(=O)c1ccccc1)c1ccc(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C22H17FN2O/c1-2-14-24-21(15-22(26)17-6-4-3-5-7-17)20-13-12-19(25-20)16-8-10-18(23)11-9-16/h1,3-13,15,24-25H,14H2/b21-15-
InChIKeyGYSNFVQBAZBTSM-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-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one?
The IUPAC name of (Z)-3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one (CID 134850124) is (Z)-3-[5-(4-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-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one?
The canonical SMILES for (Z)-3-[5-(4-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(-c2ccc(F)cc2)[nH]1.
What is the InChIKey of (Z)-3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one?
The InChIKey is GYSNFVQBAZBTSM-QNGOZBTKSA-N. The full InChI is InChI=1S/C22H17FN2O/c1-2-14-24-21(15-22(26)17-6-4-3-5-7-17)20-13-12-19(25-20)16-8-10-18(23)11-9-16/h1,3-13,15,24-25H,14H2/b21-15-.
What are the key properties of (Z)-3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one?
(Z)-3-[5-(4-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-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-phenyl-3-(prop-2-ynylamino)prop-2-en-1-one is sourced from PubChem (CID 134850124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).