(Z)-4-[7-fluoro-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

C20H13F2NO5 — CID 24950231

IUPAC(Z)-4-[7-fluoro-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2cc(F)ccc2c1=O
InChIInChI=1S/C20H13F2NO5/c21-12-3-1-11(2-4-12)9-23-10-15(17(24)8-18(25)20(27)28)19(26)14-6-5-13(22)7-16(14)23/h1-8,10,24H,9H2,(H,27,28)/b17-8-
InChIKeyYXJJXZCIDDHHRF-IUXPMGMMSA-N
MW385.32 g/mol
LogP2.88
Rot. Bonds5

About (Z)-4-[7-fluoro-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-[7-fluoro-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 24950231) has the molecular formula C20H13F2NO5 and a molecular weight of 385.32 g/mol. Its IUPAC name is (Z)-4-[7-fluoro-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[7-fluoro-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID24950231
Molecular FormulaC20H13F2NO5
Molecular Weight385.32 g/mol
Exact Mass385.08
IUPAC Name(Z)-4-[7-fluoro-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2cc(F)ccc2c1=O
InChIInChI=1S/C20H13F2NO5/c21-12-3-1-11(2-4-12)9-23-10-15(17(24)8-18(25)20(27)28)19(26)14-6-5-13(22)7-16(14)23/h1-8,10,24H,9H2,(H,27,28)/b17-8-
InChIKeyYXJJXZCIDDHHRF-IUXPMGMMSA-N
XLogP2.88
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 52.88
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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Related Compounds

(Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 11695776
(Z)-4-[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 86302459
ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 24950229
ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-7-morpholin-4-yl-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 86578415
(Z)-4-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 58914584
1-benzyl-6-fluoroindole-3-carboxylic acid
CID 23073198
(Z)-4-[1-[(4-fluorophenyl)methyl]-5,7-dimethoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 51039352
6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 94674258
6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 118706084
ethyl 7-fluoro-1-[(3-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 53418933
8-(4-ethylbenzoyl)-6-[(4-fluorophenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one
CID 2136450
1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3-(4-methoxybenzoyl)quinolin-4-one
CID 20864617

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[7-fluoro-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[7-fluoro-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 24950231) is (Z)-4-[7-fluoro-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[7-fluoro-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[7-fluoro-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2cc(F)ccc2c1=O.
What is the InChIKey of (Z)-4-[7-fluoro-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is YXJJXZCIDDHHRF-IUXPMGMMSA-N. The full InChI is InChI=1S/C20H13F2NO5/c21-12-3-1-11(2-4-12)9-23-10-15(17(24)8-18(25)20(27)28)19(26)14-6-5-13(22)7-16(14)23/h1-8,10,24H,9H2,(H,27,28)/b17-8-.
What are the key properties of (Z)-4-[7-fluoro-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[7-fluoro-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 385.32 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[7-fluoro-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 24950231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).