dimethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate

C24H21NO4 — CID 102389535

IUPACdimethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)N1C=Cc2ccccc2C1C#Cc1ccc(C)cc1
InChIInChI=1S/C24H21NO4/c1-17-8-10-18(11-9-17)12-13-21-20-7-5-4-6-19(20)14-15-25(21)22(24(27)29-3)16-23(26)28-2/h4-11,14-16,21H,1-3H3/b22-16+
InChIKeyVSXFDPHPIXUMMZ-CJLVFECKSA-N
MW387.44 g/mol
LogP3.60
Rot. Bonds3

About dimethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate

dimethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate (PubChem CID 102389535) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is dimethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate
PubChem CID102389535
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Namedimethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)N1C=Cc2ccccc2C1C#Cc1ccc(C)cc1
InChIInChI=1S/C24H21NO4/c1-17-8-10-18(11-9-17)12-13-21-20-7-5-4-6-19(20)14-15-25(21)22(24(27)29-3)16-23(26)28-2/h4-11,14-16,21H,1-3H3/b22-16+
InChIKeyVSXFDPHPIXUMMZ-CJLVFECKSA-N
XLogP3.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate
CID 132606589
copper(1+);methyl 4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate
CID 134845931
ethyl 4-(4-fluorophenyl)-2-methyl-1H-isoquinoline-3-carboxylate
CID 67690425
methyl (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]pent-2-enoate
CID 144754894
Benzylmethylamino-1,2-bis(methoxycarbonyl)ethylene
CID 6381219
Dimethyl 2-(2-benzylisoquinolin-1-ylidene)propanedioate
CID 11187169
dimethyl (E)-2-[1-[2-(4-tert-butylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate
CID 25058489
dimethyl (E)-2-[1-(2-trimethylsilylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 44244179
dimethyl (E)-2-[1-(3-bromoprop-1-ynyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 44244180
dimethyl (E)-2-[1-(3-methoxy-3-oxoprop-1-ynyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 44245284
2-[1-(2-Oxo-propyl)-1h-isoquinolin-2-yl]but-2-enedioic acid dimethyl ester
CID 76845103
diethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 102389538

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate (CID 102389535) is dimethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate is COC(=O)/C=C(\C(=O)OC)N1C=Cc2ccccc2C1C#Cc1ccc(C)cc1.
What is the InChIKey of dimethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate?
The InChIKey is VSXFDPHPIXUMMZ-CJLVFECKSA-N. The full InChI is InChI=1S/C24H21NO4/c1-17-8-10-18(11-9-17)12-13-21-20-7-5-4-6-19(20)14-15-25(21)22(24(27)29-3)16-23(26)28-2/h4-11,14-16,21H,1-3H3/b22-16+.
What are the key properties of dimethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate?
dimethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate has a molecular weight of 387.44 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[1-[2-(4-methylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate is sourced from PubChem (CID 102389535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).