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

C17H14N4O2 — CID 155531179

IUPAC(E)-3-(4-methoxyphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIInChI=1S/C17H14N4O2/c1-23-16-9-2-13(3-10-16)4-11-17(22)14-5-7-15(8-6-14)21-12-18-19-20-21/h2-12H,1H3/b11-4+
InChIKeyZJRKIODLNCKHCJ-NYYWCZLTSA-N
MW306.33 g/mol
LogP2.57
Rot. Bonds5

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

(E)-3-(4-methoxyphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 155531179) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one
PubChem CID155531179
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name(E)-3-(4-methoxyphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIInChI=1S/C17H14N4O2/c1-23-16-9-2-13(3-10-16)4-11-17(22)14-5-7-15(8-6-14)21-12-18-19-20-21/h2-12H,1H3/b11-4+
InChIKeyZJRKIODLNCKHCJ-NYYWCZLTSA-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'}

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Related Compounds

3-(dimethylamino)-2-[1-(4-methoxyphenyl)-1H-1,2,3,4-tetraazol-5-yl]-1-phenylprop-2-en-1-one
CID 2825455
N-(3-methoxyphenyl)-4-(tetrazol-1-yl)benzamide
CID 764196
4-[5-(4-ethylphenoxy)-1H-tetrazol-1-yl]benzamide
CID 934907
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 8814115
N-(4-ethoxyphenyl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
CID 747770
N-(4-Methoxy-phenyl)-3-tetrazol-1-yl-benzamide
CID 644455
N-(4-ethoxyphenyl)-3-(1H-tetrazol-1-yl)benzamide
CID 648414
4-(1H-tetraazol-1-yl)phenyl benzoate
CID 856197
4-{5-[2-methoxy-4-(1-propen-1-yl)phenoxy]-1H-tetrazol-1-yl}benzamide
CID 979756
1-[4-Ethoxy-3-[[4-(tetrazol-1-yl)phenoxy]methyl]phenyl]ethanone
CID 2110332
1-[4-Methoxy-3-[[4-(tetrazol-1-yl)phenoxy]methyl]phenyl]ethanone
CID 2565652
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4-(tetrazol-1-yl)benzamide
CID 2999768

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxyphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one (CID 155531179) is (E)-3-(4-methoxyphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(-n3cnnn3)cc2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is ZJRKIODLNCKHCJ-NYYWCZLTSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-23-16-9-2-13(3-10-16)4-11-17(22)14-5-7-15(8-6-14)21-12-18-19-20-21/h2-12H,1H3/b11-4+.
What are the key properties of (E)-3-(4-methoxyphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
(E)-3-(4-methoxyphenyl)-1-[4-(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-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 155531179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).