2-[[3-[(E)-2-[4-[(E)-3-(2H-tetrazol-5-yl)prop-1-enoxy]phenyl]ethenyl]phenoxy]methyl]quinoline

C28H23N5O2 — CID 19827145

IUPAC2-[[3-[(E)-2-[4-[(E)-3-(2H-tetrazol-5-yl)prop-1-enoxy]phenyl]ethenyl]phenoxy]methyl]quinoline
SMILESC(=C/Oc1ccc(/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)cc1)\Cc1nn[nH]n1
InChIInChI=1S/C28H23N5O2/c1-2-8-27-23(6-1)14-15-24(29-27)20-35-26-7-3-5-22(19-26)11-10-21-12-16-25(17-13-21)34-18-4-9-28-30-32-33-31-28/h1-8,10-19H,9,20H2,(H,30,31,32,33)/b11-10+,18-4+
InChIKeySHGOJLLAKQRVKR-KFJFVQNASA-N
MW461.53 g/mol
LogP5.63
Rot. Bonds9

About 2-[[3-[(E)-2-[4-[(E)-3-(2H-tetrazol-5-yl)prop-1-enoxy]phenyl]ethenyl]phenoxy]methyl]quinoline

2-[[3-[(E)-2-[4-[(E)-3-(2H-tetrazol-5-yl)prop-1-enoxy]phenyl]ethenyl]phenoxy]methyl]quinoline (PubChem CID 19827145) has the molecular formula C28H23N5O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-[[3-[(E)-2-[4-[(E)-3-(2H-tetrazol-5-yl)prop-1-enoxy]phenyl]ethenyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-[(E)-2-[4-[(E)-3-(2H-tetrazol-5-yl)prop-1-enoxy]phenyl]ethenyl]phenoxy]methyl]quinoline
PubChem CID19827145
Molecular FormulaC28H23N5O2
Molecular Weight461.53 g/mol
Exact Mass461.19
IUPAC Name2-[[3-[(E)-2-[4-[(E)-3-(2H-tetrazol-5-yl)prop-1-enoxy]phenyl]ethenyl]phenoxy]methyl]quinoline
SMILESC(=C/Oc1ccc(/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)cc1)\Cc1nn[nH]n1
InChIInChI=1S/C28H23N5O2/c1-2-8-27-23(6-1)14-15-24(29-27)20-35-26-7-3-5-22(19-26)11-10-21-12-16-25(17-13-21)34-18-4-9-28-30-32-33-31-28/h1-8,10-19H,9,20H2,(H,30,31,32,33)/b11-10+,18-4+
InChIKeySHGOJLLAKQRVKR-KFJFVQNASA-N
XLogP5.63
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19808909
2-[[3-[(E)-2-[4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenyl]ethenyl]phenoxy]methyl]quinoline;hydrochloride
CID 19808987
2-[[4-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 19808901
2-[[3-(2H-tetrazol-5-ylmethoxy)phenoxy]methyl]quinoline
CID 14650343
6-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)-1,3-benzoxazole
CID 19994759
2-[[4-[(E)-2-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]ethenyl]phenoxy]methyl]quinoline
CID 15157915
2-[[3-[[2-methyl-4-[(E)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]phenoxy]methyl]quinoline
CID 22615953
2-[[3-[3-[3-[3-(2H-tetrazol-5-yl)propoxy]phenyl]propyl]phenoxy]methyl]quinoline
CID 19856226
2-[[3-[[2-(2H-tetrazol-5-ylmethoxy)phenyl]methyl]phenoxy]methyl]quinoline
CID 14995154
2-[[4-[(E)-2-[3-(1H-1,2,4-triazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline
CID 18727392
2-[[3-[2-benzyl-4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline
CID 14750527
2-[[3-[1-phenyl-5-(2H-tetrazol-5-yl)pentan-2-yl]phenoxy]methyl]quinoline
CID 14750528

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-2-[4-[(E)-3-(2H-tetrazol-5-yl)prop-1-enoxy]phenyl]ethenyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-[(E)-2-[4-[(E)-3-(2H-tetrazol-5-yl)prop-1-enoxy]phenyl]ethenyl]phenoxy]methyl]quinoline (CID 19827145) is 2-[[3-[(E)-2-[4-[(E)-3-(2H-tetrazol-5-yl)prop-1-enoxy]phenyl]ethenyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-[(E)-2-[4-[(E)-3-(2H-tetrazol-5-yl)prop-1-enoxy]phenyl]ethenyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-[(E)-2-[4-[(E)-3-(2H-tetrazol-5-yl)prop-1-enoxy]phenyl]ethenyl]phenoxy]methyl]quinoline is C(=C/Oc1ccc(/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)cc1)\Cc1nn[nH]n1.
What is the InChIKey of 2-[[3-[(E)-2-[4-[(E)-3-(2H-tetrazol-5-yl)prop-1-enoxy]phenyl]ethenyl]phenoxy]methyl]quinoline?
The InChIKey is SHGOJLLAKQRVKR-KFJFVQNASA-N. The full InChI is InChI=1S/C28H23N5O2/c1-2-8-27-23(6-1)14-15-24(29-27)20-35-26-7-3-5-22(19-26)11-10-21-12-16-25(17-13-21)34-18-4-9-28-30-32-33-31-28/h1-8,10-19H,9,20H2,(H,30,31,32,33)/b11-10+,18-4+.
What are the key properties of 2-[[3-[(E)-2-[4-[(E)-3-(2H-tetrazol-5-yl)prop-1-enoxy]phenyl]ethenyl]phenoxy]methyl]quinoline?
2-[[3-[(E)-2-[4-[(E)-3-(2H-tetrazol-5-yl)prop-1-enoxy]phenyl]ethenyl]phenoxy]methyl]quinoline has a molecular weight of 461.53 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-2-[4-[(E)-3-(2H-tetrazol-5-yl)prop-1-enoxy]phenyl]ethenyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 19827145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).