dimethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate

C23H19NO4 — CID 102389540

IUPACdimethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)N1C=Cc2ccccc2C1C#Cc1ccccc1
InChIInChI=1S/C23H19NO4/c1-27-22(25)16-21(23(26)28-2)24-15-14-18-10-6-7-11-19(18)20(24)13-12-17-8-4-3-5-9-17/h3-11,14-16,20H,1-2H3/b21-16+
InChIKeyDJGAIYJNIZMFNI-LTGZKZEYSA-N
MW373.41 g/mol
LogP3.30
Rot. Bonds3

About dimethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate

dimethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate (PubChem CID 102389540) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is dimethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate
PubChem CID102389540
Molecular FormulaC23H19NO4
Molecular Weight373.41 g/mol
Exact Mass373.13
IUPAC Namedimethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)N1C=Cc2ccccc2C1C#Cc1ccccc1
InChIInChI=1S/C23H19NO4/c1-27-22(25)16-21(23(26)28-2)24-15-14-18-10-6-7-11-19(18)20(24)13-12-17-8-4-3-5-9-17/h3-11,14-16,20H,1-2H3/b21-16+
InChIKeyDJGAIYJNIZMFNI-LTGZKZEYSA-N
XLogP3.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.30
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
dimethyl (E)-2-[2-[2-(4-fluorophenyl)ethynyl]-2H-quinolin-1-yl]but-2-enedioate
CID 135003334
2-tert-Butyl 3-ethyl isoquinoline-2,3(1H)-dicarboxylate
CID 10566359
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

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate (CID 102389540) is dimethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate is COC(=O)/C=C(\C(=O)OC)N1C=Cc2ccccc2C1C#Cc1ccccc1.
What is the InChIKey of dimethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate?
The InChIKey is DJGAIYJNIZMFNI-LTGZKZEYSA-N. The full InChI is InChI=1S/C23H19NO4/c1-27-22(25)16-21(23(26)28-2)24-15-14-18-10-6-7-11-19(18)20(24)13-12-17-8-4-3-5-9-17/h3-11,14-16,20H,1-2H3/b21-16+.
What are the key properties of dimethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate?
dimethyl (E)-2-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate has a molecular weight of 373.41 g/mol, XLogP of 3.30, 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-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enedioate is sourced from PubChem (CID 102389540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).