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

C17H14N4O3 — CID 8814115

IUPAC(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)cc1O
InChIInChI=1S/C17H14N4O3/c1-24-17-8-6-12(9-16(17)23)5-7-15(22)13-3-2-4-14(10-13)21-11-18-19-20-21/h2-11,23H,1H3/b7-5+
InChIKeyRRDRNGOXHYIABS-FNORWQNLSA-N
MW322.32 g/mol
LogP2.27
Rot. Bonds5

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

(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 8814115) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
PubChem CID8814115
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)cc1O
InChIInChI=1S/C17H14N4O3/c1-24-17-8-6-12(9-16(17)23)5-7-15(22)13-3-2-4-14(10-13)21-11-18-19-20-21/h2-11,23H,1H3/b7-5+
InChIKeyRRDRNGOXHYIABS-FNORWQNLSA-N
XLogP2.27
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-Dihydroxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 1515366
3-methoxy-4-((1-phenyl-1H-tetrazol-5-yl)oxy)benzaldehyde
CID 398233
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
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(tetrazol-1-yl)benzamide
CID 25162346
N-[2-(4-methoxyphenyl)ethyl]-3-(1H-tetrazol-1-yl)benzamide
CID 4880088
(E)-1-[3-(tetrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 8813985
(E)-3-(3,4-dimethoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 8814004
(E)-1-(2-methoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one
CID 155521559
(E)-3-(4-methoxyphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 155531179
(E)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 155534262
(E)-1-(4-fluorophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one
CID 155552951

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one (CID 8814115) is (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)cc1O.
What is the InChIKey of (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is RRDRNGOXHYIABS-FNORWQNLSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-24-17-8-6-12(9-16(17)23)5-7-15(22)13-3-2-4-14(10-13)21-11-18-19-20-21/h2-11,23H,1H3/b7-5+.
What are the key properties of (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 322.32 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 8814115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).