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

C20H18N4O3 — CID 8814165

IUPAC(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
SMILESC=CCOc1ccc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)cc1OC
InChIInChI=1S/C20H18N4O3/c1-3-11-27-19-10-8-15(12-20(19)26-2)7-9-18(25)16-5-4-6-17(13-16)24-14-21-22-23-24/h3-10,12-14H,1,11H2,2H3/b9-7+
InChIKeyDDVBTONZMXZBSW-VQHVLOKHSA-N
MW362.39 g/mol
LogP3.13
Rot. Bonds8

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

(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 8814165) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
PubChem CID8814165
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
SMILESC=CCOc1ccc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)cc1OC
InChIInChI=1S/C20H18N4O3/c1-3-11-27-19-10-8-15(12-20(19)26-2)7-9-18(25)16-5-4-6-17(13-16)24-14-21-22-23-24/h3-10,12-14H,1,11H2,2H3/b9-7+
InChIKeyDDVBTONZMXZBSW-VQHVLOKHSA-N
XLogP3.13
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxy-4-prop-2-enoxyphenyl)-1-phenylprop-2-en-1-one
CID 75849735
(E)-3-(4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 171352894
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48550787
(E)-3-(3-nitrophenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 8813971
(E)-3-[4-(difluoromethoxy)phenyl]-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 8814015
3-(4-ethoxy-3-methoxyphenyl)-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 55813949
methyl 2-[2-methoxy-4-(tetrazol-1-yl)phenoxy]acetate
CID 16766125
2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 8859274
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one
CID 52658504
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]phenyl]prop-2-en-1-one
CID 54581700
(E)-N-(3-acetamidophenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 26103193
1-(3-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 75849823

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one (CID 8814165) is (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one is C=CCOc1ccc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)cc1OC.
What is the InChIKey of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is DDVBTONZMXZBSW-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-3-11-27-19-10-8-15(12-20(19)26-2)7-9-18(25)16-5-4-6-17(13-16)24-14-21-22-23-24/h3-10,12-14H,1,11H2,2H3/b9-7+.
What are the key properties of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 362.39 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 8814165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).