(Z)-4-[3-[(4-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid

C17H13FO4 — CID 45481557

IUPAC(Z)-4-[3-[(4-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cccc(Cc2ccc(F)cc2)c1
InChIInChI=1S/C17H13FO4/c18-14-6-4-11(5-7-14)8-12-2-1-3-13(9-12)15(19)10-16(20)17(21)22/h1-7,9-10,19H,8H2,(H,21,22)/b15-10-
InChIKeyIPQKIQLVMDHIRL-GDNBJRDFSA-N
MW300.29 g/mol
LogP2.97
Rot. Bonds5

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

(Z)-4-[3-[(4-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 45481557) has the molecular formula C17H13FO4 and a molecular weight of 300.29 g/mol. Its IUPAC name is (Z)-4-[3-[(4-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[3-[(4-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID45481557
Molecular FormulaC17H13FO4
Molecular Weight300.29 g/mol
Exact Mass300.08
IUPAC Name(Z)-4-[3-[(4-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cccc(Cc2ccc(F)cc2)c1
InChIInChI=1S/C17H13FO4/c18-14-6-4-11(5-7-14)8-12-2-1-3-13(9-12)15(19)10-16(20)17(21)22/h1-7,9-10,19H,8H2,(H,21,22)/b15-10-
InChIKeyIPQKIQLVMDHIRL-GDNBJRDFSA-N
XLogP2.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-[(4-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[3-[(4-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 45481557) is (Z)-4-[3-[(4-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[3-[(4-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[3-[(4-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1cccc(Cc2ccc(F)cc2)c1.
What is the InChIKey of (Z)-4-[3-[(4-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is IPQKIQLVMDHIRL-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H13FO4/c18-14-6-4-11(5-7-14)8-12-2-1-3-13(9-12)15(19)10-16(20)17(21)22/h1-7,9-10,19H,8H2,(H,21,22)/b15-10-.
What are the key properties of (Z)-4-[3-[(4-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[3-[(4-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 300.29 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-[(4-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 45481557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).