2-hydroxy-1-[4-[4-(1-methyltetrazol-5-yl)butoxy]-3-prop-2-enylphenyl]ethanone

C17H22N4O3 — CID 19093542

IUPAC2-hydroxy-1-[4-[4-(1-methyltetrazol-5-yl)butoxy]-3-prop-2-enylphenyl]ethanone
SMILESC=CCc1cc(C(=O)CO)ccc1OCCCCc1nnnn1C
InChIInChI=1S/C17H22N4O3/c1-3-6-14-11-13(15(23)12-22)8-9-16(14)24-10-5-4-7-17-18-19-20-21(17)2/h3,8-9,11,22H,1,4-7,10,12H2,2H3
InChIKeyODTKVKGNPSERDI-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.52
Rot. Bonds10

About 2-hydroxy-1-[4-[4-(1-methyltetrazol-5-yl)butoxy]-3-prop-2-enylphenyl]ethanone

2-hydroxy-1-[4-[4-(1-methyltetrazol-5-yl)butoxy]-3-prop-2-enylphenyl]ethanone (PubChem CID 19093542) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[4-(1-methyltetrazol-5-yl)butoxy]-3-prop-2-enylphenyl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[4-[4-(1-methyltetrazol-5-yl)butoxy]-3-prop-2-enylphenyl]ethanone
PubChem CID19093542
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name2-hydroxy-1-[4-[4-(1-methyltetrazol-5-yl)butoxy]-3-prop-2-enylphenyl]ethanone
SMILESC=CCc1cc(C(=O)CO)ccc1OCCCCc1nnnn1C
InChIInChI=1S/C17H22N4O3/c1-3-6-14-11-13(15(23)12-22)8-9-16(14)24-10-5-4-7-17-18-19-20-21(17)2/h3,8-9,11,22H,1,4-7,10,12H2,2H3
InChIKeyODTKVKGNPSERDI-UHFFFAOYSA-N
XLogP1.52
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-1-[4-[[3-(2-methyltetrazol-5-yl)phenyl]methoxy]-3-prop-2-enylphenyl]ethanone
CID 22365802
1-[4-(3-bromopropoxy)-3-prop-2-enylphenyl]butan-1-one
CID 10734825
1-(4-pentoxy-3-prop-2-enylphenyl)ethanone
CID 54849741
1-[4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl]butan-1-one
CID 10590566
1-[4-(2-ethoxyethoxy)-3-prop-2-enylphenyl]ethanone
CID 54849524
1-[4-(2-phenoxyethoxy)-3-prop-2-enylphenyl]ethanone
CID 54849540
methyl 4-prop-2-enoxy-3-prop-2-enylbenzoate
CID 11241748
3,4-dimethoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990971
2-[4-(4-methyl-2-prop-2-enylphenoxy)butylamino]ethanol;oxalic acid
CID 2922603
1-[2-(4-methyl-2-prop-2-enylphenoxy)ethyl]pyrrolidine;oxalic acid
CID 2924381
(1-methyltetrazol-5-yl)methyl 3,4-diethoxybenzoate
CID 166205114
1-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]imidazole
CID 2923427

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[4-(1-methyltetrazol-5-yl)butoxy]-3-prop-2-enylphenyl]ethanone?
The IUPAC name of 2-hydroxy-1-[4-[4-(1-methyltetrazol-5-yl)butoxy]-3-prop-2-enylphenyl]ethanone (CID 19093542) is 2-hydroxy-1-[4-[4-(1-methyltetrazol-5-yl)butoxy]-3-prop-2-enylphenyl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[4-[4-(1-methyltetrazol-5-yl)butoxy]-3-prop-2-enylphenyl]ethanone?
The canonical SMILES for 2-hydroxy-1-[4-[4-(1-methyltetrazol-5-yl)butoxy]-3-prop-2-enylphenyl]ethanone is C=CCc1cc(C(=O)CO)ccc1OCCCCc1nnnn1C.
What is the InChIKey of 2-hydroxy-1-[4-[4-(1-methyltetrazol-5-yl)butoxy]-3-prop-2-enylphenyl]ethanone?
The InChIKey is ODTKVKGNPSERDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-3-6-14-11-13(15(23)12-22)8-9-16(14)24-10-5-4-7-17-18-19-20-21(17)2/h3,8-9,11,22H,1,4-7,10,12H2,2H3.
What are the key properties of 2-hydroxy-1-[4-[4-(1-methyltetrazol-5-yl)butoxy]-3-prop-2-enylphenyl]ethanone?
2-hydroxy-1-[4-[4-(1-methyltetrazol-5-yl)butoxy]-3-prop-2-enylphenyl]ethanone has a molecular weight of 330.39 g/mol, XLogP of 1.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-[4-(1-methyltetrazol-5-yl)butoxy]-3-prop-2-enylphenyl]ethanone is sourced from PubChem (CID 19093542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).