4,9-dimethoxy-1-phenyl-3-(3-phenylprop-2-ynoxy)benzo[f]indazole

C28H22N2O3 — CID 163283722

IUPAC4,9-dimethoxy-1-phenyl-3-(3-phenylprop-2-ynoxy)benzo[f]indazole
SMILESCOc1c2ccccc2c(OC)c2c1c(OCC#Cc1ccccc1)nn2-c1ccccc1
InChIInChI=1S/C28H22N2O3/c1-31-26-22-17-9-10-18-23(22)27(32-2)25-24(26)28(29-30(25)21-15-7-4-8-16-21)33-19-11-14-20-12-5-3-6-13-20/h3-10,12-13,15-18H,19H2,1-2H3
InChIKeyMIYBCJJFDTVPND-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.63
Rot. Bonds5

About 4,9-dimethoxy-1-phenyl-3-(3-phenylprop-2-ynoxy)benzo[f]indazole

4,9-dimethoxy-1-phenyl-3-(3-phenylprop-2-ynoxy)benzo[f]indazole (PubChem CID 163283722) has the molecular formula C28H22N2O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 4,9-dimethoxy-1-phenyl-3-(3-phenylprop-2-ynoxy)benzo[f]indazole.

Molecular Properties

Compound Name4,9-dimethoxy-1-phenyl-3-(3-phenylprop-2-ynoxy)benzo[f]indazole
PubChem CID163283722
Molecular FormulaC28H22N2O3
Molecular Weight434.50 g/mol
Exact Mass434.16
IUPAC Name4,9-dimethoxy-1-phenyl-3-(3-phenylprop-2-ynoxy)benzo[f]indazole
SMILESCOc1c2ccccc2c(OC)c2c1c(OCC#Cc1ccccc1)nn2-c1ccccc1
InChIInChI=1S/C28H22N2O3/c1-31-26-22-17-9-10-18-23(22)27(32-2)25-24(26)28(29-30(25)21-15-7-4-8-16-21)33-19-11-14-20-12-5-3-6-13-20/h3-10,12-13,15-18H,19H2,1-2H3
InChIKeyMIYBCJJFDTVPND-UHFFFAOYSA-N
XLogP5.63
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,9-dimethoxy-1-phenyl-3-(3-phenylprop-2-enoxy)benzo[f]indazole
CID 163283694
3,5-dichloro-2,6-dimethyl-4-(3-phenylprop-2-ynoxy)pyridine
CID 134066957
1-[3-(4-methoxyphenyl)prop-2-ynoxy]naphthalene
CID 135016241
2-(2-methoxyethyl)-1-[2-(3-phenylprop-2-ynoxy)ethyl]imidazo[4,5-c]quinoline
CID 22254453
[3-(3-methoxyprop-1-ynyl)phenyl]-diphenylborane
CID 91027604
1-[3-methoxy-2-(3-phenylprop-2-ynoxy)phenyl]-N-methylmethanamine
CID 62340507
2-methyl-1-[4-(3-phenylprop-2-ynoxy)butyl]imidazo[4,5-c]quinoline
CID 22254431
1-ethyl-2-(3-phenylprop-2-ynoxy)benzene
CID 64765483
1-methoxy-3-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene
CID 165353497
5-methoxy-2-phenyl-1,2,4-triazol-3-amine
CID 79873453
1,4-dimethoxy-9,10-bis(2-phenylethynyl)anthracene
CID 71421350
1-(3-phenylprop-2-ynoxy)-4-phenylsulfanylbenzene
CID 13313469

Frequently Asked Questions

What is the IUPAC name of 4,9-dimethoxy-1-phenyl-3-(3-phenylprop-2-ynoxy)benzo[f]indazole?
The IUPAC name of 4,9-dimethoxy-1-phenyl-3-(3-phenylprop-2-ynoxy)benzo[f]indazole (CID 163283722) is 4,9-dimethoxy-1-phenyl-3-(3-phenylprop-2-ynoxy)benzo[f]indazole.
What is the SMILES notation for 4,9-dimethoxy-1-phenyl-3-(3-phenylprop-2-ynoxy)benzo[f]indazole?
The canonical SMILES for 4,9-dimethoxy-1-phenyl-3-(3-phenylprop-2-ynoxy)benzo[f]indazole is COc1c2ccccc2c(OC)c2c1c(OCC#Cc1ccccc1)nn2-c1ccccc1.
What is the InChIKey of 4,9-dimethoxy-1-phenyl-3-(3-phenylprop-2-ynoxy)benzo[f]indazole?
The InChIKey is MIYBCJJFDTVPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O3/c1-31-26-22-17-9-10-18-23(22)27(32-2)25-24(26)28(29-30(25)21-15-7-4-8-16-21)33-19-11-14-20-12-5-3-6-13-20/h3-10,12-13,15-18H,19H2,1-2H3.
What are the key properties of 4,9-dimethoxy-1-phenyl-3-(3-phenylprop-2-ynoxy)benzo[f]indazole?
4,9-dimethoxy-1-phenyl-3-(3-phenylprop-2-ynoxy)benzo[f]indazole has a molecular weight of 434.50 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dimethoxy-1-phenyl-3-(3-phenylprop-2-ynoxy)benzo[f]indazole is sourced from PubChem (CID 163283722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).