(Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

C21H16FNO4 — CID 118733596

IUPAC(Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1
InChIInChI=1S/C21H16FNO4/c22-16-8-6-14(7-9-16)11-23-12-17(15-4-2-1-3-5-15)18(13-23)19(24)10-20(25)21(26)27/h1-10,12-13,24H,11H2,(H,26,27)/b19-10-
InChIKeyOPKDRDKMKHZSRH-GRSHGNNSSA-N
MW365.36 g/mol
LogP3.90
Rot. Bonds6

About (Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 118733596) has the molecular formula C21H16FNO4 and a molecular weight of 365.36 g/mol. Its IUPAC name is (Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID118733596
Molecular FormulaC21H16FNO4
Molecular Weight365.36 g/mol
Exact Mass365.11
IUPAC Name(Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1
InChIInChI=1S/C21H16FNO4/c22-16-8-6-14(7-9-16)11-23-12-17(15-4-2-1-3-5-15)18(13-23)19(24)10-20(25)21(26)27/h1-10,12-13,24H,11H2,(H,26,27)/b19-10-
InChIKeyOPKDRDKMKHZSRH-GRSHGNNSSA-N
XLogP3.90
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 118733596) is (Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1.
What is the InChIKey of (Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is OPKDRDKMKHZSRH-GRSHGNNSSA-N. The full InChI is InChI=1S/C21H16FNO4/c22-16-8-6-14(7-9-16)11-23-12-17(15-4-2-1-3-5-15)18(13-23)19(24)10-20(25)21(26)27/h1-10,12-13,24H,11H2,(H,26,27)/b19-10-.
What are the key properties of (Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 365.36 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 118733596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).