(Z)-4-[3-(2-chlorophenyl)propyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid

C20H19ClFNO4 — CID 54689358

IUPAC(Z)-4-[3-(2-chlorophenyl)propyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C(O)=C/C(=O)N(CCCc1ccccc1Cl)Cc1ccc(F)cc1
InChIInChI=1S/C20H19ClFNO4/c21-17-6-2-1-4-15(17)5-3-11-23(19(25)12-18(24)20(26)27)13-14-7-9-16(22)10-8-14/h1-2,4,6-10,12,24H,3,5,11,13H2,(H,26,27)/b18-12-
InChIKeyRWAXIXMDEUFYHG-PDGQHHTCSA-N
MW391.83 g/mol
LogP3.97
Rot. Bonds8

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

(Z)-4-[3-(2-chlorophenyl)propyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54689358) has the molecular formula C20H19ClFNO4 and a molecular weight of 391.83 g/mol. Its IUPAC name is (Z)-4-[3-(2-chlorophenyl)propyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[3-(2-chlorophenyl)propyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54689358
Molecular FormulaC20H19ClFNO4
Molecular Weight391.83 g/mol
Exact Mass391.10
IUPAC Name(Z)-4-[3-(2-chlorophenyl)propyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C(O)=C/C(=O)N(CCCc1ccccc1Cl)Cc1ccc(F)cc1
InChIInChI=1S/C20H19ClFNO4/c21-17-6-2-1-4-15(17)5-3-11-23(19(25)12-18(24)20(26)27)13-14-7-9-16(22)10-8-14/h1-2,4,6-10,12,24H,3,5,11,13H2,(H,26,27)/b18-12-
InChIKeyRWAXIXMDEUFYHG-PDGQHHTCSA-N
XLogP3.97
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': '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-[3-(2-chlorophenyl)propyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[3-(2-chlorophenyl)propyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid (CID 54689358) is (Z)-4-[3-(2-chlorophenyl)propyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[3-(2-chlorophenyl)propyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[3-(2-chlorophenyl)propyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid is O=C(O)/C(O)=C/C(=O)N(CCCc1ccccc1Cl)Cc1ccc(F)cc1.
What is the InChIKey of (Z)-4-[3-(2-chlorophenyl)propyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is RWAXIXMDEUFYHG-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H19ClFNO4/c21-17-6-2-1-4-15(17)5-3-11-23(19(25)12-18(24)20(26)27)13-14-7-9-16(22)10-8-14/h1-2,4,6-10,12,24H,3,5,11,13H2,(H,26,27)/b18-12-.
What are the key properties of (Z)-4-[3-(2-chlorophenyl)propyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[3-(2-chlorophenyl)propyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 391.83 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-(2-chlorophenyl)propyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54689358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).