2-[[4-[2-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline

C27H25N5O — CID 14742718

IUPAC2-[[4-[2-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline
SMILESc1ccc(C(CCc2nn[nH]n2)Cc2ccc(OCc3ccc4ccccc4n3)cc2)cc1
InChIInChI=1S/C27H25N5O/c1-2-6-21(7-3-1)23(13-17-27-29-31-32-30-27)18-20-10-15-25(16-11-20)33-19-24-14-12-22-8-4-5-9-26(22)28-24/h1-12,14-16,23H,13,17-19H2,(H,29,30,31,32)
InChIKeyIEISNEYLXZRMDU-UHFFFAOYSA-N
MW435.53 g/mol
LogP5.29
Rot. Bonds9

About 2-[[4-[2-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline

2-[[4-[2-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline (PubChem CID 14742718) has the molecular formula C27H25N5O and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-[[4-[2-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-[2-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline
PubChem CID14742718
Molecular FormulaC27H25N5O
Molecular Weight435.53 g/mol
Exact Mass435.21
IUPAC Name2-[[4-[2-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline
SMILESc1ccc(C(CCc2nn[nH]n2)Cc2ccc(OCc3ccc4ccccc4n3)cc2)cc1
InChIInChI=1S/C27H25N5O/c1-2-6-21(7-3-1)23(13-17-27-29-31-32-30-27)18-20-10-15-25(16-11-20)33-19-24-14-12-22-8-4-5-9-26(22)28-24/h1-12,14-16,23H,13,17-19H2,(H,29,30,31,32)
InChIKeyIEISNEYLXZRMDU-UHFFFAOYSA-N
XLogP5.29
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[4-[2-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline (CID 14742718) is 2-[[4-[2-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[4-[2-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[4-[2-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline is c1ccc(C(CCc2nn[nH]n2)Cc2ccc(OCc3ccc4ccccc4n3)cc2)cc1.
What is the InChIKey of 2-[[4-[2-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline?
The InChIKey is IEISNEYLXZRMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O/c1-2-6-21(7-3-1)23(13-17-27-29-31-32-30-27)18-20-10-15-25(16-11-20)33-19-24-14-12-22-8-4-5-9-26(22)28-24/h1-12,14-16,23H,13,17-19H2,(H,29,30,31,32).
What are the key properties of 2-[[4-[2-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline?
2-[[4-[2-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline has a molecular weight of 435.53 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-phenyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 14742718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).