ethyl (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate

C22H17ClFNO5 — CID 122179305

IUPACethyl (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1cn(Cc2cccc(Cl)c2F)c2ccccc2c1=O
InChIInChI=1S/C22H17ClFNO5/c1-2-30-22(29)19(27)10-18(26)15-12-25(11-13-6-5-8-16(23)20(13)24)17-9-4-3-7-14(17)21(15)28/h3-10,12,26H,2,11H2,1H3/b18-10-
InChIKeyPCWZDDVQCUPHGU-ZDLGFXPLSA-N
MW429.83 g/mol
LogP3.87
Rot. Bonds6

About ethyl (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate

ethyl (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 122179305) has the molecular formula C22H17ClFNO5 and a molecular weight of 429.83 g/mol. Its IUPAC name is ethyl (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate
PubChem CID122179305
Molecular FormulaC22H17ClFNO5
Molecular Weight429.83 g/mol
Exact Mass429.08
IUPAC Nameethyl (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1cn(Cc2cccc(Cl)c2F)c2ccccc2c1=O
InChIInChI=1S/C22H17ClFNO5/c1-2-30-22(29)19(27)10-18(26)15-12-25(11-13-6-5-8-16(23)20(13)24)17-9-4-3-7-14(17)21(15)28/h3-10,12,26H,2,11H2,1H3/b18-10-
InChIKeyPCWZDDVQCUPHGU-ZDLGFXPLSA-N
XLogP3.87
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.83
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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(Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 11695776
ethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate
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lithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride
CID 173049773

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of ethyl (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate (CID 122179305) is ethyl (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for ethyl (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for ethyl (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate is CCOC(=O)C(=O)/C=C(\O)c1cn(Cc2cccc(Cl)c2F)c2ccccc2c1=O.
What is the InChIKey of ethyl (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is PCWZDDVQCUPHGU-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H17ClFNO5/c1-2-30-22(29)19(27)10-18(26)15-12-25(11-13-6-5-8-16(23)20(13)24)17-9-4-3-7-14(17)21(15)28/h3-10,12,26H,2,11H2,1H3/b18-10-.
What are the key properties of ethyl (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate?
ethyl (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 429.83 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-[1-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 122179305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).