(E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one

C26H19N5O3 — CID 135406520

IUPAC(E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(OCc2ccc3ccccc3n2)c1)c1cc(-c2nn[nH]n2)ccc1O
InChIInChI=1S/C26H19N5O3/c32-24(22-15-19(10-13-25(22)33)26-28-30-31-29-26)12-8-17-4-3-6-21(14-17)34-16-20-11-9-18-5-1-2-7-23(18)27-20/h1-15,33H,16H2,(H,28,29,30,31)/b12-8+
InChIKeyJHGLTDMWVRBYTB-XYOKQWHBSA-N
MW449.47 g/mol
LogP4.60
Rot. Bonds7

About (E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one

(E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one (PubChem CID 135406520) has the molecular formula C26H19N5O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one
PubChem CID135406520
Molecular FormulaC26H19N5O3
Molecular Weight449.47 g/mol
Exact Mass449.15
IUPAC Name(E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(OCc2ccc3ccccc3n2)c1)c1cc(-c2nn[nH]n2)ccc1O
InChIInChI=1S/C26H19N5O3/c32-24(22-15-19(10-13-25(22)33)26-28-30-31-29-26)12-8-17-4-3-6-21(14-17)34-16-20-11-9-18-5-1-2-7-23(18)27-20/h1-15,33H,16H2,(H,28,29,30,31)/b12-8+
InChIKeyJHGLTDMWVRBYTB-XYOKQWHBSA-N
XLogP4.60
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one with MolForge

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Related Compounds

Bms 183920
CID 127866
5-[(2-ethylquinolin-4-yl)oxymethyl]-9-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
CID 10344188
7-{2-[3-(Quinolin-2-ylmethoxy)-phenyl]-ethyl}-2-(1H-tetrazol-5-yl)-chroman-4-one
CID 15675873
7-[3-(Quinolin-2-ylmethoxy)-benzyloxy]-2-(1H-tetrazol-5-yl)-chroman-4-one
CID 15675874
7-[3-(Quinolin-2-ylmethoxy)-phenoxymethyl]-2-(1H-tetrazol-5-yl)-chroman-4-one
CID 15675885
4-[3-(Quinolin-2-ylmethoxy)-phenoxymethyl]-3-(1H-tetrazol-5-ylmethoxy)-benzoic acid methyl ester
CID 9827188
7-[3-(Quinolin-2-ylmethoxy)-benzyloxy]-2-(1H-tetrazol-5-yl)-chromen-4-one
CID 10050711
N-(4-(5H-tetrazol-5-yl)phenethyl)-7-(quinolin-2-ylmethoxy)-2-naphthamide
CID 10074704
2-(3-{2-[3-(1H-Tetrazol-5-yl)-phenyl]-vinyl}-phenoxymethyl)-quinoline
CID 10222948
2-{4-[3-(1H-Tetrazol-5-yl)-benzyloxy]-phenoxymethyl}-quinoline
CID 10223216
2-(3-{2-[3-(1H-Tetrazol-5-yl)-phenyl]-ethyl}-phenoxymethyl)-quinoline
CID 10294833
1-(5-((1H-tetrazol-5-yl)methoxy)-2-hydroxyphenyl)-3-(3-(2-(quinolin-2-yl)vinyl)phenyl)prop-2-en-1-one
CID 10600630

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one (CID 135406520) is (E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1cccc(OCc2ccc3ccccc3n2)c1)c1cc(-c2nn[nH]n2)ccc1O.
What is the InChIKey of (E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one?
The InChIKey is JHGLTDMWVRBYTB-XYOKQWHBSA-N. The full InChI is InChI=1S/C26H19N5O3/c32-24(22-15-19(10-13-25(22)33)26-28-30-31-29-26)12-8-17-4-3-6-21(14-17)34-16-20-11-9-18-5-1-2-7-23(18)27-20/h1-15,33H,16H2,(H,28,29,30,31)/b12-8+.
What are the key properties of (E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one?
(E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one has a molecular weight of 449.47 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 135406520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).