(Z)-4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2-hydroxy-4-oxobut-2-enoic acid

C17H13ClFNO4 — CID 54689342

IUPAC(Z)-4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C(O)=C/C(=O)N(Cc1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClFNO4/c18-12-3-7-14(8-4-12)20(16(22)9-15(21)17(23)24)10-11-1-5-13(19)6-2-11/h1-9,21H,10H2,(H,23,24)/b15-9-
InChIKeyWIKRANGNYBINKX-DHDCSXOGSA-N
MW349.75 g/mol
LogP3.54
Rot. Bonds5

About (Z)-4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2-hydroxy-4-oxobut-2-enoic acid

(Z)-4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54689342) has the molecular formula C17H13ClFNO4 and a molecular weight of 349.75 g/mol. Its IUPAC name is (Z)-4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54689342
Molecular FormulaC17H13ClFNO4
Molecular Weight349.75 g/mol
Exact Mass349.05
IUPAC Name(Z)-4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C(O)=C/C(=O)N(Cc1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClFNO4/c18-12-3-7-14(8-4-12)20(16(22)9-15(21)17(23)24)10-11-1-5-13(19)6-2-11/h1-9,21H,10H2,(H,23,24)/b15-9-
InChIKeyWIKRANGNYBINKX-DHDCSXOGSA-N
XLogP3.54
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.75
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2-hydroxy-4-oxobut-2-enoic acid (CID 54689342) is (Z)-4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2-hydroxy-4-oxobut-2-enoic acid is O=C(O)/C(O)=C/C(=O)N(Cc1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is WIKRANGNYBINKX-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H13ClFNO4/c18-12-3-7-14(8-4-12)20(16(22)9-15(21)17(23)24)10-11-1-5-13(19)6-2-11/h1-9,21H,10H2,(H,23,24)/b15-9-.
What are the key properties of (Z)-4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 349.75 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54689342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).