ethyl (Z)-3-[4-(4-fluorophenyl)isoquinolin-1-yl]-2-hydroxyprop-2-enoate

C20H16FNO3 — CID 137292774

IUPACethyl (Z)-3-[4-(4-fluorophenyl)isoquinolin-1-yl]-2-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(O)=C/c1ncc(-c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C20H16FNO3/c1-2-25-20(24)19(23)11-18-16-6-4-3-5-15(16)17(12-22-18)13-7-9-14(21)10-8-13/h3-12,23H,2H2,1H3/b19-11-
InChIKeyWDAOYJKEFLBJMS-ODLFYWEKSA-N
MW337.35 g/mol
LogP4.50
Rot. Bonds4

About ethyl (Z)-3-[4-(4-fluorophenyl)isoquinolin-1-yl]-2-hydroxyprop-2-enoate

ethyl (Z)-3-[4-(4-fluorophenyl)isoquinolin-1-yl]-2-hydroxyprop-2-enoate (PubChem CID 137292774) has the molecular formula C20H16FNO3 and a molecular weight of 337.35 g/mol. Its IUPAC name is ethyl (Z)-3-[4-(4-fluorophenyl)isoquinolin-1-yl]-2-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[4-(4-fluorophenyl)isoquinolin-1-yl]-2-hydroxyprop-2-enoate
PubChem CID137292774
Molecular FormulaC20H16FNO3
Molecular Weight337.35 g/mol
Exact Mass337.11
IUPAC Nameethyl (Z)-3-[4-(4-fluorophenyl)isoquinolin-1-yl]-2-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(O)=C/c1ncc(-c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C20H16FNO3/c1-2-25-20(24)19(23)11-18-16-6-4-3-5-15(16)17(12-22-18)13-7-9-14(21)10-8-13/h3-12,23H,2H2,1H3/b19-11-
InChIKeyWDAOYJKEFLBJMS-ODLFYWEKSA-N
XLogP4.50
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium ethyl (Z)-2-hydroxy-3-(3-methylquinoxalin-2-yl)prop-2-enoate
CID 135539780
ethyl 2-(4-fluorophenyl)benzoate
CID 43840259
ethyl 4-(4-fluorophenyl)-2-methylquinoline-3-carboxylate
CID 11594733
ethyl 2-bromo-3-(4-fluorophenyl)prop-2-enoate
CID 73413130
ethyl (Z)-3-(2-bromophenyl)-2-hydroxyprop-2-enoate
CID 67118147
ethyl 6-(4-fluorophenyl)-2-hydroxy-3,4-diphenylbenzoate
CID 132550879
ethyl 5-(4-fluorophenyl)-4-phenylthiophene-2-carboxylate
CID 131954949
ethyl (Z)-3-(4-fluorophenyl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 134094907
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl 2-(4-fluoronaphthalen-1-yl)-2-oxoacetate
CID 22475340
ethyl (E)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobut-2-enoate
CID 88774031
ethyl 2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445087

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[4-(4-fluorophenyl)isoquinolin-1-yl]-2-hydroxyprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[4-(4-fluorophenyl)isoquinolin-1-yl]-2-hydroxyprop-2-enoate (CID 137292774) is ethyl (Z)-3-[4-(4-fluorophenyl)isoquinolin-1-yl]-2-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[4-(4-fluorophenyl)isoquinolin-1-yl]-2-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[4-(4-fluorophenyl)isoquinolin-1-yl]-2-hydroxyprop-2-enoate is CCOC(=O)/C(O)=C/c1ncc(-c2ccc(F)cc2)c2ccccc12.
What is the InChIKey of ethyl (Z)-3-[4-(4-fluorophenyl)isoquinolin-1-yl]-2-hydroxyprop-2-enoate?
The InChIKey is WDAOYJKEFLBJMS-ODLFYWEKSA-N. The full InChI is InChI=1S/C20H16FNO3/c1-2-25-20(24)19(23)11-18-16-6-4-3-5-15(16)17(12-22-18)13-7-9-14(21)10-8-13/h3-12,23H,2H2,1H3/b19-11-.
What are the key properties of ethyl (Z)-3-[4-(4-fluorophenyl)isoquinolin-1-yl]-2-hydroxyprop-2-enoate?
ethyl (Z)-3-[4-(4-fluorophenyl)isoquinolin-1-yl]-2-hydroxyprop-2-enoate has a molecular weight of 337.35 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[4-(4-fluorophenyl)isoquinolin-1-yl]-2-hydroxyprop-2-enoate is sourced from PubChem (CID 137292774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).