ethyl 4-(2-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)benzoate

C27H24N2O2 — CID 102417948

IUPACethyl 4-(2-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2c3c(nn2Cc2ccccc2)-c2ccccc2CC3)cc1
InChIInChI=1S/C27H24N2O2/c1-2-31-27(30)22-14-12-21(13-15-22)26-24-17-16-20-10-6-7-11-23(20)25(24)28-29(26)18-19-8-4-3-5-9-19/h3-15H,2,16-18H2,1H3
InChIKeyWLXKYSQNVTWTGT-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.54
Rot. Bonds5

About ethyl 4-(2-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)benzoate

ethyl 4-(2-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)benzoate (PubChem CID 102417948) has the molecular formula C27H24N2O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl 4-(2-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)benzoate
PubChem CID102417948
Molecular FormulaC27H24N2O2
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC Nameethyl 4-(2-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2c3c(nn2Cc2ccccc2)-c2ccccc2CC3)cc1
InChIInChI=1S/C27H24N2O2/c1-2-31-27(30)22-14-12-21(13-15-22)26-24-17-16-20-10-6-7-11-23(20)25(24)28-29(26)18-19-8-4-3-5-9-19/h3-15H,2,16-18H2,1H3
InChIKeyWLXKYSQNVTWTGT-UHFFFAOYSA-N
XLogP5.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-2-carboxylate
CID 136854413
ethyl 1-benzyl-6-oxopyridazine-4-carboxylate
CID 118938057
ethyl 1-benzyl-8-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate
CID 70031378
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 2-benzyl-8-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate
CID 70033243
ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate
CID 155357284
diethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate
CID 135309002
ethyl 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzoate
CID 17465619
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
diethyl 1-benzylimidazole-4,5-dicarboxylate
CID 852453
ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate
CID 10915918
ethyl 3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-5-carboxylate
CID 164806552

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)benzoate?
The IUPAC name of ethyl 4-(2-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)benzoate (CID 102417948) is ethyl 4-(2-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)benzoate.
What is the SMILES notation for ethyl 4-(2-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)benzoate?
The canonical SMILES for ethyl 4-(2-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)benzoate is CCOC(=O)c1ccc(-c2c3c(nn2Cc2ccccc2)-c2ccccc2CC3)cc1.
What is the InChIKey of ethyl 4-(2-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)benzoate?
The InChIKey is WLXKYSQNVTWTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O2/c1-2-31-27(30)22-14-12-21(13-15-22)26-24-17-16-20-10-6-7-11-23(20)25(24)28-29(26)18-19-8-4-3-5-9-19/h3-15H,2,16-18H2,1H3.
What are the key properties of ethyl 4-(2-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)benzoate?
ethyl 4-(2-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)benzoate has a molecular weight of 408.50 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)benzoate is sourced from PubChem (CID 102417948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).