(Z)-4-[5-[(3-chloro-4-fluorophenyl)methyl]-1-[(2,6-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid

C23H15ClF3NO5 — CID 70686135

IUPAC(Z)-4-[5-[(3-chloro-4-fluorophenyl)methyl]-1-[(2,6-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cc(Cc2ccc(F)c(Cl)c2)cn(Cc2c(F)cccc2F)c1=O
InChIInChI=1S/C23H15ClF3NO5/c24-16-8-12(4-5-19(16)27)6-13-7-14(20(29)9-21(30)23(32)33)22(31)28(10-13)11-15-17(25)2-1-3-18(15)26/h1-5,7-10,29H,6,11H2,(H,32,33)/b20-9-
InChIKeyJRRHPPVDYOLUNA-UKWGHVSLSA-N
MW477.82 g/mol
LogP4.11
Rot. Bonds7

About (Z)-4-[5-[(3-chloro-4-fluorophenyl)methyl]-1-[(2,6-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-[5-[(3-chloro-4-fluorophenyl)methyl]-1-[(2,6-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 70686135) has the molecular formula C23H15ClF3NO5 and a molecular weight of 477.82 g/mol. Its IUPAC name is (Z)-4-[5-[(3-chloro-4-fluorophenyl)methyl]-1-[(2,6-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[5-[(3-chloro-4-fluorophenyl)methyl]-1-[(2,6-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID70686135
Molecular FormulaC23H15ClF3NO5
Molecular Weight477.82 g/mol
Exact Mass477.06
IUPAC Name(Z)-4-[5-[(3-chloro-4-fluorophenyl)methyl]-1-[(2,6-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cc(Cc2ccc(F)c(Cl)c2)cn(Cc2c(F)cccc2F)c1=O
InChIInChI=1S/C23H15ClF3NO5/c24-16-8-12(4-5-19(16)27)6-13-7-14(20(29)9-21(30)23(32)33)22(31)28(10-13)11-15-17(25)2-1-3-18(15)26/h1-5,7-10,29H,6,11H2,(H,32,33)/b20-9-
InChIKeyJRRHPPVDYOLUNA-UKWGHVSLSA-N
XLogP4.11
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.82
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze (Z)-4-[5-[(3-chloro-4-fluorophenyl)methyl]-1-[(2,6-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-4-(1,5-dibenzyl-2-oxo-3-pyridyl)-2-hydroxy-4-oxo-but-2-enoic acid
CID 23658547
propan-2-yl (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoate
CID 56838946
(Z)-4-[5-benzyl-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridyl]-4-hydroxy-2-oxo-but-3-enoic acid
CID 56838947
(Z)-4-[5-benzyl-1-[(4-fluorophenyl)methyl]-2-oxo-3-pyridyl]-4-hydroxy-2-oxo-but-3-enoic acid
CID 70681874
(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-[(2,4-difluorophenyl)methyl]-1-(m-tolylmethyl)-2-oxo-3-pyridyl]-4-hydroxy-2-oxo-but-3-enoic acid
CID 70681890
(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-fluorophenyl)methyl]-1-(m-tolylmethyl)-2-oxo-3-pyridyl]-4-hydroxy-2-oxo-but-3-enoic acid
CID 70684011
(Z)-4-[1-[(2,3-difluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridyl]-4-hydroxy-2-oxo-but-3-enoic acid
CID 70684012
(Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-2-oxo-3-pyridyl]-4-hydroxy-2-oxo-but-3-enoic acid
CID 70684013
(Z)-4-[5-benzyl-1-[(2,4-difluorophenyl)methyl]-2-oxo-3-pyridyl]-4-hydroxy-2-oxo-but-3-enoic acid
CID 70686125
(Z)-4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridyl]-4-hydroxy-2-oxo-but-3-enoic acid
CID 70686128

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[5-[(3-chloro-4-fluorophenyl)methyl]-1-[(2,6-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[5-[(3-chloro-4-fluorophenyl)methyl]-1-[(2,6-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 70686135) is (Z)-4-[5-[(3-chloro-4-fluorophenyl)methyl]-1-[(2,6-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[5-[(3-chloro-4-fluorophenyl)methyl]-1-[(2,6-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[5-[(3-chloro-4-fluorophenyl)methyl]-1-[(2,6-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1cc(Cc2ccc(F)c(Cl)c2)cn(Cc2c(F)cccc2F)c1=O.
What is the InChIKey of (Z)-4-[5-[(3-chloro-4-fluorophenyl)methyl]-1-[(2,6-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is JRRHPPVDYOLUNA-UKWGHVSLSA-N. The full InChI is InChI=1S/C23H15ClF3NO5/c24-16-8-12(4-5-19(16)27)6-13-7-14(20(29)9-21(30)23(32)33)22(31)28(10-13)11-15-17(25)2-1-3-18(15)26/h1-5,7-10,29H,6,11H2,(H,32,33)/b20-9-.
What are the key properties of (Z)-4-[5-[(3-chloro-4-fluorophenyl)methyl]-1-[(2,6-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[5-[(3-chloro-4-fluorophenyl)methyl]-1-[(2,6-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 477.82 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[5-[(3-chloro-4-fluorophenyl)methyl]-1-[(2,6-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 70686135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).