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

C19H17ClFNO4 — CID 54689295

IUPAC(Z)-4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C(O)=C/C(=O)N(CCc1ccc(F)cc1)Cc1ccccc1Cl
InChIInChI=1S/C19H17ClFNO4/c20-16-4-2-1-3-14(16)12-22(18(24)11-17(23)19(25)26)10-9-13-5-7-15(21)8-6-13/h1-8,11,23H,9-10,12H2,(H,25,26)/b17-11-
InChIKeyFATUZICVFWZGNK-BOPFTXTBSA-N
MW377.80 g/mol
LogP3.58
Rot. Bonds7

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

(Z)-4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54689295) has the molecular formula C19H17ClFNO4 and a molecular weight of 377.80 g/mol. Its IUPAC name is (Z)-4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54689295
Molecular FormulaC19H17ClFNO4
Molecular Weight377.80 g/mol
Exact Mass377.08
IUPAC Name(Z)-4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C(O)=C/C(=O)N(CCc1ccc(F)cc1)Cc1ccccc1Cl
InChIInChI=1S/C19H17ClFNO4/c20-16-4-2-1-3-14(16)12-22(18(24)11-17(23)19(25)26)10-9-13-5-7-15(21)8-6-13/h1-8,11,23H,9-10,12H2,(H,25,26)/b17-11-
InChIKeyFATUZICVFWZGNK-BOPFTXTBSA-N
XLogP3.58
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.80
LogP ≤ 53.58
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

(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-[5-benzyl-1-[(3-chloro-2,4-difluoro-phenyl)methyl]-2-oxo-3-pyridyl]-4-hydroxy-2-oxo-but-3-enoic acid
CID 70690276
(Z)-4-[1-[(3-chlorophenyl)methyl]-5-[(2-fluorophenyl)methyl]-2-oxo-3-pyridyl]-4-hydroxy-2-oxo-but-3-enoic acid
CID 70696557
(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
(Z)-4-[5-[(3-chloro-4-fluoro-phenyl)methyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-3-pyridyl]-4-hydroxy-2-oxo-but-3-enoic acid
CID 70688270
(Z)-4-[5-[(3-chlorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridyl]-4-hydroxy-2-oxo-but-3-enoic acid
CID 70688280

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-hydroxy-4-oxobut-2-enoic acid (CID 54689295) is (Z)-4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-hydroxy-4-oxobut-2-enoic acid is O=C(O)/C(O)=C/C(=O)N(CCc1ccc(F)cc1)Cc1ccccc1Cl.
What is the InChIKey of (Z)-4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is FATUZICVFWZGNK-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H17ClFNO4/c20-16-4-2-1-3-14(16)12-22(18(24)11-17(23)19(25)26)10-9-13-5-7-15(21)8-6-13/h1-8,11,23H,9-10,12H2,(H,25,26)/b17-11-.
What are the key properties of (Z)-4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 377.80 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54689295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).