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

C18H16N4O3 — CID 8814004

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)cc1OC
InChIInChI=1S/C18H16N4O3/c1-24-17-9-7-13(10-18(17)25-2)6-8-16(23)14-4-3-5-15(11-14)22-12-19-20-21-22/h3-12H,1-2H3/b8-6+
InChIKeyWHZGOTSLLRYULZ-SOFGYWHQSA-N
MW336.35 g/mol
LogP2.58
Rot. Bonds6

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

(E)-3-(3,4-dimethoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 8814004) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
PubChem CID8814004
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)cc1OC
InChIInChI=1S/C18H16N4O3/c1-24-17-9-7-13(10-18(17)25-2)6-8-16(23)14-4-3-5-15(11-14)22-12-19-20-21-22/h3-12H,1-2H3/b8-6+
InChIKeyWHZGOTSLLRYULZ-SOFGYWHQSA-N
XLogP2.58
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 8814115
3-methoxy-4-((1-phenyl-1H-tetrazol-5-yl)oxy)benzaldehyde
CID 398233
N-(4-Methoxy-phenyl)-3-tetrazol-1-yl-benzamide
CID 644455
4-{5-[2-methoxy-4-(1-propen-1-yl)phenoxy]-1H-tetrazol-1-yl}benzamide
CID 979756
4-{5-[2-methoxy-4-(1-propen-1-yl)phenoxy]-1H-tetrazol-1-yl}benzoic acid
CID 1242030
1-(3,4-Dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 2617712
4-butoxy-3-methoxy-N-[3-(1H-tetrazol-1-yl)phenyl]benzamide
CID 8035452
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(tetrazol-1-yl)benzamide
CID 25162346
4-[5-(2-methoxyphenoxy)-1H-tetrazol-1-yl]benzamide
CID 935238
N-(5-Acetyl-2-ethoxyphenyl)-3-(1H-tetrazol-1-yl)benzamide
CID 118633152
3,4,5-Trimethoxy-N-(3-methyl-4-tetrazol-1-yl-phenyl)-benzamide
CID 645959
4-[5-(4-formyl-2-methoxyphenoxy)-1H-tetrazol-1-yl]benzamide
CID 974757

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one (CID 8814004) is (E)-3-(3,4-dimethoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is WHZGOTSLLRYULZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-24-17-9-7-13(10-18(17)25-2)6-8-16(23)14-4-3-5-15(11-14)22-12-19-20-21-22/h3-12H,1-2H3/b8-6+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 336.35 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 8814004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).