(Z)-4-[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid

C18H15ClFNO4 — CID 54689301

IUPAC(Z)-4-[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C(O)=C/C(=O)N(Cc1ccc(F)cc1)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClFNO4/c19-14-5-1-12(2-6-14)10-21(17(23)9-16(22)18(24)25)11-13-3-7-15(20)8-4-13/h1-9,22H,10-11H2,(H,24,25)/b16-9-
InChIKeyTUJSZERMJCNCBR-SXGWCWSVSA-N
MW363.77 g/mol
LogP3.53
Rot. Bonds6

About (Z)-4-[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid

(Z)-4-[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54689301) has the molecular formula C18H15ClFNO4 and a molecular weight of 363.77 g/mol. Its IUPAC name is (Z)-4-[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54689301
Molecular FormulaC18H15ClFNO4
Molecular Weight363.77 g/mol
Exact Mass363.07
IUPAC Name(Z)-4-[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C(O)=C/C(=O)N(Cc1ccc(F)cc1)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClFNO4/c19-14-5-1-12(2-6-14)10-21(17(23)9-16(22)18(24)25)11-13-3-7-15(20)8-4-13/h1-9,22H,10-11H2,(H,24,25)/b16-9-
InChIKeyTUJSZERMJCNCBR-SXGWCWSVSA-N
XLogP3.53
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.77
LogP ≤ 53.53
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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Related Compounds

3-[(4-Fluoro-benzyl)-methyl-carbamoyl]-2-hydroxy-acrylic acid
CID 54689293
3-(3-Chloro-benzylcarbamoyl)-2-hydroxy-acrylic acid
CID 54689372
(Z)-4-[5-benzyl-1-[(5-chloro-2-fluoro-phenyl)methyl]-2-oxo-3-pyridyl]-4-hydroxy-2-oxo-but-3-enoic acid
CID 70681885
(Z)-4-[5-benzyl-1-[(3-chloro-2-fluoro-phenyl)methyl]-2-oxo-3-pyridyl]-4-hydroxy-2-oxo-but-3-enoic acid
CID 70684005
(Z)-4-[5-[(2-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-3-pyridyl]-4-hydroxy-2-oxo-but-3-enoic acid
CID 70686143
(Z)-4-[5-benzyl-1-[(3-chloro-4-fluoro-phenyl)methyl]-2-oxo-3-pyridyl]-4-hydroxy-2-oxo-but-3-enoic acid
CID 70688261
(Z)-4-[1-[(3-chlorophenyl)methyl]-5-[(2-fluorophenyl)methyl]-2-oxo-3-pyridyl]-4-hydroxy-2-oxo-but-3-enoic acid
CID 70696557
3-(4-Chloro-benzylcarbamoyl)-2-hydroxy-acrylic acid
CID 54689367
(Z)-4-[(2-chlorophenyl)methylamino]-2-hydroxy-4-oxo-but-2-enoic acid
CID 54730619
(Z)-4-[5-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-2-oxo-3-pyridyl]-4-hydroxy-2-oxo-but-3-enoic acid
CID 70686130
(Z)-4-[1-[(3-chloro-2-fluoro-phenyl)methyl]-5-[(3-chlorophenyl)methyl]-2-oxo-3-pyridyl]-4-hydroxy-2-oxo-but-3-enoic acid
CID 70686132
(Z)-4-[5-[(3-chloro-4-fluoro-phenyl)methyl]-1-[(2,6-difluorophenyl)methyl]-2-oxo-3-pyridyl]-4-hydroxy-2-oxo-but-3-enoic acid
CID 70686135

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid (CID 54689301) is (Z)-4-[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid is O=C(O)/C(O)=C/C(=O)N(Cc1ccc(F)cc1)Cc1ccc(Cl)cc1.
What is the InChIKey of (Z)-4-[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is TUJSZERMJCNCBR-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H15ClFNO4/c19-14-5-1-12(2-6-14)10-21(17(23)9-16(22)18(24)25)11-13-3-7-15(20)8-4-13/h1-9,22H,10-11H2,(H,24,25)/b16-9-.
What are the key properties of (Z)-4-[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 363.77 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54689301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).