(E)-1-phenyl-3-[2-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one

C22H16N4O2 — CID 155510819

IUPAC(E)-1-phenyl-3-[2-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1Oc1nnnn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C22H16N4O2/c27-20(17-9-3-1-4-10-17)16-15-18-11-7-8-14-21(18)28-22-23-24-25-26(22)19-12-5-2-6-13-19/h1-16H/b16-15+
InChIKeyGLSBALGJGXCOAN-FOCLMDBBSA-N
MW368.40 g/mol
LogP4.35
Rot. Bonds6

About (E)-1-phenyl-3-[2-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one

(E)-1-phenyl-3-[2-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one (PubChem CID 155510819) has the molecular formula C22H16N4O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is (E)-1-phenyl-3-[2-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-phenyl-3-[2-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one
PubChem CID155510819
Molecular FormulaC22H16N4O2
Molecular Weight368.40 g/mol
Exact Mass368.13
IUPAC Name(E)-1-phenyl-3-[2-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1Oc1nnnn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C22H16N4O2/c27-20(17-9-3-1-4-10-17)16-15-18-11-7-8-14-21(18)28-22-23-24-25-26(22)19-12-5-2-6-13-19/h1-16H/b16-15+
InChIKeyGLSBALGJGXCOAN-FOCLMDBBSA-N
XLogP4.35
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-phenyl-3-[2-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-phenyl-3-[2-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one (CID 155510819) is (E)-1-phenyl-3-[2-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-phenyl-3-[2-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-phenyl-3-[2-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one is O=C(/C=C/c1ccccc1Oc1nnnn1-c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-1-phenyl-3-[2-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one?
The InChIKey is GLSBALGJGXCOAN-FOCLMDBBSA-N. The full InChI is InChI=1S/C22H16N4O2/c27-20(17-9-3-1-4-10-17)16-15-18-11-7-8-14-21(18)28-22-23-24-25-26(22)19-12-5-2-6-13-19/h1-16H/b16-15+.
What are the key properties of (E)-1-phenyl-3-[2-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one?
(E)-1-phenyl-3-[2-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one has a molecular weight of 368.40 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenyl-3-[2-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 155510819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).