ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate

C26H25FN2O5 — CID 24950229

IUPACethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCCC3)ccc2c1=O
InChIInChI=1S/C26H25FN2O5/c1-2-34-26(33)24(31)14-23(30)21-16-29(15-17-5-7-18(27)8-6-17)22-13-19(28-11-3-4-12-28)9-10-20(22)25(21)32/h5-10,13-14,16,30H,2-4,11-12,15H2,1H3/b23-14-
InChIKeyMEKZZFBCTJBEBS-UCQKPKSFSA-N
MW464.49 g/mol
LogP3.82
Rot. Bonds7

About ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate

ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 24950229) has the molecular formula C26H25FN2O5 and a molecular weight of 464.49 g/mol. Its IUPAC name is ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate
PubChem CID24950229
Molecular FormulaC26H25FN2O5
Molecular Weight464.49 g/mol
Exact Mass464.17
IUPAC Nameethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCCC3)ccc2c1=O
InChIInChI=1S/C26H25FN2O5/c1-2-34-26(33)24(31)14-23(30)21-16-29(15-17-5-7-18(27)8-6-17)22-13-19(28-11-3-4-12-28)9-10-20(22)25(21)32/h5-10,13-14,16,30H,2-4,11-12,15H2,1H3/b23-14-
InChIKeyMEKZZFBCTJBEBS-UCQKPKSFSA-N
XLogP3.82
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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-[7-fluoro-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 24950231
ethyl (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 122179305
ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
CID 20846074
ethyl 7-fluoro-1-[(3-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 53418933
ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-2,4-dioxobutanoate
CID 91936272
6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 118706084
(Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 11695776
ethyl 4-[1-[(2,4-difluorophenyl)methyl]-4-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 74405646
6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771935
6-fluoro-4-oxo-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]quinoline-3-carboxylic acid
CID 56771912
ethyl 1-[(4-fluorophenyl)methyl]-4-oxo-6-(pyrrolidine-2-carbonylamino)quinoline-3-carboxylate
CID 110189080

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate (CID 24950229) is ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate is CCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCCC3)ccc2c1=O.
What is the InChIKey of ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is MEKZZFBCTJBEBS-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H25FN2O5/c1-2-34-26(33)24(31)14-23(30)21-16-29(15-17-5-7-18(27)8-6-17)22-13-19(28-11-3-4-12-28)9-10-20(22)25(21)32/h5-10,13-14,16,30H,2-4,11-12,15H2,1H3/b23-14-.
What are the key properties of ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate?
ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 464.49 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 24950229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).