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

C23H15ClF3NO5 — CID 70688270

IUPAC(Z)-4-[5-[(3-chloro-4-fluorophenyl)methyl]-1-[(2,4-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(Cc2ccc(F)cc2F)c1=O
InChIInChI=1S/C23H15ClF3NO5/c24-17-7-12(1-4-18(17)26)5-13-6-16(20(29)9-21(30)23(32)33)22(31)28(10-13)11-14-2-3-15(25)8-19(14)27/h1-4,6-10,29H,5,11H2,(H,32,33)/b20-9-
InChIKeyRRDDKZCBGFDROE-UKWGHVSLSA-N
MW477.82 g/mol
LogP4.11
Rot. Bonds7

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

(Z)-4-[5-[(3-chloro-4-fluorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 70688270) 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-[(2,4-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-[(2,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID70688270
Molecular FormulaC23H15ClF3NO5
Molecular Weight477.82 g/mol
Exact Mass477.06
IUPAC Name(Z)-4-[5-[(3-chloro-4-fluorophenyl)methyl]-1-[(2,4-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(Cc2ccc(F)cc2F)c1=O
InChIInChI=1S/C23H15ClF3NO5/c24-17-7-12(1-4-18(17)26)5-13-6-16(20(29)9-21(30)23(32)33)22(31)28(10-13)11-14-2-3-15(25)8-19(14)27/h1-4,6-10,29H,5,11H2,(H,32,33)/b20-9-
InChIKeyRRDDKZCBGFDROE-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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[5-[(3-chloro-4-fluorophenyl)methyl]-1-[(2,4-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-[(2,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 70688270) is (Z)-4-[5-[(3-chloro-4-fluorophenyl)methyl]-1-[(2,4-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-[(2,4-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-[(2,4-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(Cc2ccc(F)cc2F)c1=O.
What is the InChIKey of (Z)-4-[5-[(3-chloro-4-fluorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is RRDDKZCBGFDROE-UKWGHVSLSA-N. The full InChI is InChI=1S/C23H15ClF3NO5/c24-17-7-12(1-4-18(17)26)5-13-6-16(20(29)9-21(30)23(32)33)22(31)28(10-13)11-14-2-3-15(25)8-19(14)27/h1-4,6-10,29H,5,11H2,(H,32,33)/b20-9-.
What are the key properties of (Z)-4-[5-[(3-chloro-4-fluorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[5-[(3-chloro-4-fluorophenyl)methyl]-1-[(2,4-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-[(2,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 70688270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).