4-[3-fluoro-2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]phenyl]-1H-tetrazol-5-one

C14H15FN4O2 — CID 161109209

IUPAC4-[3-fluoro-2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]phenyl]-1H-tetrazol-5-one
SMILESCC=C/C=C(\C)OCc1c(F)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C14H15FN4O2/c1-3-4-6-10(2)21-9-11-12(15)7-5-8-13(11)19-14(20)16-17-18-19/h3-8H,9H2,1-2H3,(H,16,18,20)/b4-3?,10-6+
InChIKeyOAKHNNKDBPPGFI-SQZOSTRESA-N
MW290.30 g/mol
LogP2.09
Rot. Bonds5

About 4-[3-fluoro-2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]phenyl]-1H-tetrazol-5-one

4-[3-fluoro-2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]phenyl]-1H-tetrazol-5-one (PubChem CID 161109209) has the molecular formula C14H15FN4O2 and a molecular weight of 290.30 g/mol. Its IUPAC name is 4-[3-fluoro-2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]phenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[3-fluoro-2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]phenyl]-1H-tetrazol-5-one
PubChem CID161109209
Molecular FormulaC14H15FN4O2
Molecular Weight290.30 g/mol
Exact Mass290.12
IUPAC Name4-[3-fluoro-2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]phenyl]-1H-tetrazol-5-one
SMILESCC=C/C=C(\C)OCc1c(F)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C14H15FN4O2/c1-3-4-6-10(2)21-9-11-12(15)7-5-8-13(11)19-14(20)16-17-18-19/h3-8H,9H2,1-2H3,(H,16,18,20)/b4-3?,10-6+
InChIKeyOAKHNNKDBPPGFI-SQZOSTRESA-N
XLogP2.09
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(2-Methoxymethyl-3-methylphenyl)-1,4-dihydrotetrazole-5-one
CID 136646210
1-[3-Fluoro-2-(hydroperoxymethyl)phenyl]-4-methyltetrazol-5-one
CID 117986688
1-N'-diazenyl-1-N-[2-[[3-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]oxymethyl]phenyl]-1-N'-methylethene-1,1-diamine
CID 118907833
N-[[2-fluoro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]formamide
CID 130318374
methyl N-[[2-fluoro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate
CID 130318377
[2-[amino(hydrazinecarbonyl)amino]-6-fluorophenyl]methyl (1E)-N-methylidene-2-methyliminopropanehydrazonate
CID 134547903
[2-[amino(hydrazinecarbonyl)amino]-6-fluorophenyl]methyl (Z)-2-methyl-N-propan-2-ylbut-2-enimidate
CID 134548124
1-[4-(4-fluorophenylmethoxy)-2-fluorophenyl]-1,4-dihydro-5H-tetrazol-5-one
CID 135703329
4-[3-(difluoromethoxy)-2-methylphenyl]-1H-tetrazol-5-one
CID 136646206
4-[3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one
CID 136928843
4-[2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl]-1H-tetrazol-5-one
CID 136928854
4-[2-[(2-fluoro-4,6-dimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one
CID 136953509

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]phenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[3-fluoro-2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]phenyl]-1H-tetrazol-5-one (CID 161109209) is 4-[3-fluoro-2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]phenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[3-fluoro-2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]phenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[3-fluoro-2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]phenyl]-1H-tetrazol-5-one is CC=C/C=C(\C)OCc1c(F)cccc1-n1nn[nH]c1=O.
What is the InChIKey of 4-[3-fluoro-2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]phenyl]-1H-tetrazol-5-one?
The InChIKey is OAKHNNKDBPPGFI-SQZOSTRESA-N. The full InChI is InChI=1S/C14H15FN4O2/c1-3-4-6-10(2)21-9-11-12(15)7-5-8-13(11)19-14(20)16-17-18-19/h3-8H,9H2,1-2H3,(H,16,18,20)/b4-3?,10-6+.
What are the key properties of 4-[3-fluoro-2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]phenyl]-1H-tetrazol-5-one?
4-[3-fluoro-2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]phenyl]-1H-tetrazol-5-one has a molecular weight of 290.30 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]phenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 161109209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).