(E)-3-(4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one

C17H14N4O2 — CID 171352894

IUPAC(E)-3-(4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)cc1
InChIInChI=1S/C17H14N4O2/c1-23-16-8-5-13(6-9-16)7-10-17(22)14-3-2-4-15(11-14)21-12-18-19-20-21/h2-12H,1H3/b10-7+
InChIKeyOHMDMLMWQNQLRF-JXMROGBWSA-N
MW306.33 g/mol
LogP2.57
Rot. Bonds5

About (E)-3-(4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one

(E)-3-(4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 171352894) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
PubChem CID171352894
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name(E)-3-(4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)cc1
InChIInChI=1S/C17H14N4O2/c1-23-16-8-5-13(6-9-16)7-10-17(22)14-3-2-4-15(11-14)21-12-18-19-20-21/h2-12H,1H3/b10-7+
InChIKeyOHMDMLMWQNQLRF-JXMROGBWSA-N
XLogP2.57
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-(4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-(difluoromethoxy)phenyl]-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 8814015
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 8814165
(E)-3-(3-nitrophenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 8813971
(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5346014
3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75849829
(E)-3-(4-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 155515671
(E)-3-(4-methoxyphenyl)-1-[5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-pyridinyl]prop-2-en-1-one
CID 10453539
(E)-3-(4-methoxyphenyl)-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one
CID 24971019
4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
N-(4-methoxyphenyl)-2-[3-(tetrazol-1-yl)phenoxy]propanamide
CID 91204947
(E)-1-(4-methoxyphenyl)-3-[4-(triazirin-1-yl)phenyl]prop-2-en-1-one
CID 6000631

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one (CID 171352894) is (E)-3-(4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is OHMDMLMWQNQLRF-JXMROGBWSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-23-16-8-5-13(6-9-16)7-10-17(22)14-3-2-4-15(11-14)21-12-18-19-20-21/h2-12H,1H3/b10-7+.
What are the key properties of (E)-3-(4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
(E)-3-(4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 306.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 171352894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).