7-bromo-2-[(E)-2-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]ethenyl]quinoline

C21H18BrN5O — CID 70504652

IUPAC7-bromo-2-[(E)-2-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]ethenyl]quinoline
SMILESBrc1ccc2ccc(/C=C/c3ccccc3OCCCc3nn[nH]n3)nc2c1
InChIInChI=1S/C21H18BrN5O/c22-17-10-7-15-8-11-18(23-19(15)14-17)12-9-16-4-1-2-5-20(16)28-13-3-6-21-24-26-27-25-21/h1-2,4-5,7-12,14H,3,6,13H2,(H,24,25,26,27)/b12-9+
InChIKeyBYCLCPRRIHFGOD-FMIVXFBMSA-N
MW436.31 g/mol
LogP4.69
Rot. Bonds7

About 7-bromo-2-[(E)-2-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]ethenyl]quinoline

7-bromo-2-[(E)-2-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]ethenyl]quinoline (PubChem CID 70504652) has the molecular formula C21H18BrN5O and a molecular weight of 436.31 g/mol. Its IUPAC name is 7-bromo-2-[(E)-2-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]ethenyl]quinoline.

Molecular Properties

Compound Name7-bromo-2-[(E)-2-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]ethenyl]quinoline
PubChem CID70504652
Molecular FormulaC21H18BrN5O
Molecular Weight436.31 g/mol
Exact Mass435.07
IUPAC Name7-bromo-2-[(E)-2-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]ethenyl]quinoline
SMILESBrc1ccc2ccc(/C=C/c3ccccc3OCCCc3nn[nH]n3)nc2c1
InChIInChI=1S/C21H18BrN5O/c22-17-10-7-15-8-11-18(23-19(15)14-17)12-9-16-4-1-2-5-20(16)28-13-3-6-21-24-26-27-25-21/h1-2,4-5,7-12,14H,3,6,13H2,(H,24,25,26,27)/b12-9+
InChIKeyBYCLCPRRIHFGOD-FMIVXFBMSA-N
XLogP4.69
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[(E)-2-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]ethenyl]quinoline?
The IUPAC name of 7-bromo-2-[(E)-2-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]ethenyl]quinoline (CID 70504652) is 7-bromo-2-[(E)-2-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]ethenyl]quinoline.
What is the SMILES notation for 7-bromo-2-[(E)-2-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]ethenyl]quinoline?
The canonical SMILES for 7-bromo-2-[(E)-2-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]ethenyl]quinoline is Brc1ccc2ccc(/C=C/c3ccccc3OCCCc3nn[nH]n3)nc2c1.
What is the InChIKey of 7-bromo-2-[(E)-2-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]ethenyl]quinoline?
The InChIKey is BYCLCPRRIHFGOD-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H18BrN5O/c22-17-10-7-15-8-11-18(23-19(15)14-17)12-9-16-4-1-2-5-20(16)28-13-3-6-21-24-26-27-25-21/h1-2,4-5,7-12,14H,3,6,13H2,(H,24,25,26,27)/b12-9+.
What are the key properties of 7-bromo-2-[(E)-2-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]ethenyl]quinoline?
7-bromo-2-[(E)-2-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]ethenyl]quinoline has a molecular weight of 436.31 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[(E)-2-[2-[3-(2H-tetrazol-5-yl)propoxy]phenyl]ethenyl]quinoline is sourced from PubChem (CID 70504652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).