ethyl (E)-4-(1-benzylindazol-4-yl)but-2-enoate

C20H20N2O2 — CID 170706211

IUPACethyl (E)-4-(1-benzylindazol-4-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cc1cccc2c1cnn2Cc1ccccc1
InChIInChI=1S/C20H20N2O2/c1-2-24-20(23)13-7-11-17-10-6-12-19-18(17)14-21-22(19)15-16-8-4-3-5-9-16/h3-10,12-14H,2,11,15H2,1H3/b13-7+
InChIKeyKJEGTAHRIWUSRF-NTUHNPAUSA-N
MW320.39 g/mol
LogP3.75
Rot. Bonds6

About ethyl (E)-4-(1-benzylindazol-4-yl)but-2-enoate

ethyl (E)-4-(1-benzylindazol-4-yl)but-2-enoate (PubChem CID 170706211) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl (E)-4-(1-benzylindazol-4-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(1-benzylindazol-4-yl)but-2-enoate
PubChem CID170706211
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Nameethyl (E)-4-(1-benzylindazol-4-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cc1cccc2c1cnn2Cc1ccccc1
InChIInChI=1S/C20H20N2O2/c1-2-24-20(23)13-7-11-17-10-6-12-19-18(17)14-21-22(19)15-16-8-4-3-5-9-16/h3-10,12-14H,2,11,15H2,1H3/b13-7+
InChIKeyKJEGTAHRIWUSRF-NTUHNPAUSA-N
XLogP3.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzylindazole-4-carbonyl chloride
CID 88925146
ethyl (E)-4-(2-fluorophenyl)but-2-enoate
CID 67059339
ethyl 6-benzyl-1-methylpyrrolo[2,3-e]indazole-3-carboxylate
CID 68710134
ethyl 1-benzyl-6-oxopyridazine-4-carboxylate
CID 118938057
ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 785810
ethyl 4-[(1-benzylindazol-4-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 57090642
ethyl 4-(3-bromophenyl)but-2-enoate
CID 54033114
ethyl 3-benzyl-4-phenylbut-2-enoate
CID 10850364
ethyl 4-[2-(2-methylpropoxy)phenyl]but-2-enoate
CID 68984937
ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate
CID 11151051
ethyl (E)-3-indazol-1-ylprop-2-enoate
CID 56957510
ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate
CID 60768852

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(1-benzylindazol-4-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(1-benzylindazol-4-yl)but-2-enoate (CID 170706211) is ethyl (E)-4-(1-benzylindazol-4-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(1-benzylindazol-4-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(1-benzylindazol-4-yl)but-2-enoate is CCOC(=O)/C=C/Cc1cccc2c1cnn2Cc1ccccc1.
What is the InChIKey of ethyl (E)-4-(1-benzylindazol-4-yl)but-2-enoate?
The InChIKey is KJEGTAHRIWUSRF-NTUHNPAUSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-2-24-20(23)13-7-11-17-10-6-12-19-18(17)14-21-22(19)15-16-8-4-3-5-9-16/h3-10,12-14H,2,11,15H2,1H3/b13-7+.
What are the key properties of ethyl (E)-4-(1-benzylindazol-4-yl)but-2-enoate?
ethyl (E)-4-(1-benzylindazol-4-yl)but-2-enoate has a molecular weight of 320.39 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(1-benzylindazol-4-yl)but-2-enoate is sourced from PubChem (CID 170706211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).