(Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-4-hydroxy-2-oxobut-3-enoic acid

C24H16FNO9 — CID 11525872

IUPAC(Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1ccc2c(c1)c(=O)c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccc(F)cc1
InChIInChI=1S/C24H16FNO9/c25-14-4-1-12(2-5-14)10-26-11-16(19(28)9-21(30)24(34)35)22(31)15-7-13(3-6-17(15)26)18(27)8-20(29)23(32)33/h1-9,11,27-28H,10H2,(H,32,33)(H,34,35)/b18-8-,19-9-
InChIKeyYZJHFZGURSEKJH-LVTUVZGMSA-N
MW481.39 g/mol
LogP2.29
Rot. Bonds8

About (Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 11525872) has the molecular formula C24H16FNO9 and a molecular weight of 481.39 g/mol. Its IUPAC name is (Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID11525872
Molecular FormulaC24H16FNO9
Molecular Weight481.39 g/mol
Exact Mass481.08
IUPAC Name(Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1ccc2c(c1)c(=O)c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccc(F)cc1
InChIInChI=1S/C24H16FNO9/c25-14-4-1-12(2-5-14)10-26-11-16(19(28)9-21(30)24(34)35)22(31)15-7-13(3-6-17(15)26)18(27)8-20(29)23(32)33/h1-9,11,27-28H,10H2,(H,32,33)(H,34,35)/b18-8-,19-9-
InChIKeyYZJHFZGURSEKJH-LVTUVZGMSA-N
XLogP2.29
TPSA171.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.39
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 11525872) is (Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1ccc2c(c1)c(=O)c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccc(F)cc1.
What is the InChIKey of (Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is YZJHFZGURSEKJH-LVTUVZGMSA-N. The full InChI is InChI=1S/C24H16FNO9/c25-14-4-1-12(2-5-14)10-26-11-16(19(28)9-21(30)24(34)35)22(31)15-7-13(3-6-17(15)26)18(27)8-20(29)23(32)33/h1-9,11,27-28H,10H2,(H,32,33)(H,34,35)/b18-8-,19-9-.
What are the key properties of (Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 481.39 g/mol, XLogP of 2.29, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 11525872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).