3-hydroxy-1-[4-[(4-methylphenyl)methyl]furan-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one

C16H14N4O3 — CID 69140161

IUPAC3-hydroxy-1-[4-[(4-methylphenyl)methyl]furan-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESCc1ccc(Cc2coc(C(=O)C=C(O)c3nn[nH]n3)c2)cc1
InChIInChI=1S/C16H14N4O3/c1-10-2-4-11(5-3-10)6-12-7-15(23-9-12)13(21)8-14(22)16-17-19-20-18-16/h2-5,7-9,22H,6H2,1H3,(H,17,18,19,20)
InChIKeyWKXYBQVCOLTHPP-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.47
Rot. Bonds5

About 3-hydroxy-1-[4-[(4-methylphenyl)methyl]furan-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one

3-hydroxy-1-[4-[(4-methylphenyl)methyl]furan-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69140161) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-hydroxy-1-[4-[(4-methylphenyl)methyl]furan-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-1-[4-[(4-methylphenyl)methyl]furan-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69140161
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name3-hydroxy-1-[4-[(4-methylphenyl)methyl]furan-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESCc1ccc(Cc2coc(C(=O)C=C(O)c3nn[nH]n3)c2)cc1
InChIInChI=1S/C16H14N4O3/c1-10-2-4-11(5-3-10)6-12-7-15(23-9-12)13(21)8-14(22)16-17-19-20-18-16/h2-5,7-9,22H,6H2,1H3,(H,17,18,19,20)
InChIKeyWKXYBQVCOLTHPP-UHFFFAOYSA-N
XLogP2.47
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-1-[4-(pyridin-2-ylmethyl)furan-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139968
1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69142033
1-[5-[(2-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139495
3-[4-[(4-acetylphenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69140252
3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69137859
3-[4-[(4-fluorophenyl)methyl]furan-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69142081
3-[4-[(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138709
3-[5-[(4-acetylphenyl)methyl]-1H-pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69141467
3-[5-[(4-aminophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138940
3-(4-benzylthiophen-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138103
1-[4-ethyl-1-(pyridin-4-ylmethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138987
1-[3-(4-fluorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138157

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[4-[(4-methylphenyl)methyl]furan-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-hydroxy-1-[4-[(4-methylphenyl)methyl]furan-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69140161) is 3-hydroxy-1-[4-[(4-methylphenyl)methyl]furan-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-hydroxy-1-[4-[(4-methylphenyl)methyl]furan-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-hydroxy-1-[4-[(4-methylphenyl)methyl]furan-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one is Cc1ccc(Cc2coc(C(=O)C=C(O)c3nn[nH]n3)c2)cc1.
What is the InChIKey of 3-hydroxy-1-[4-[(4-methylphenyl)methyl]furan-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is WKXYBQVCOLTHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-10-2-4-11(5-3-10)6-12-7-15(23-9-12)13(21)8-14(22)16-17-19-20-18-16/h2-5,7-9,22H,6H2,1H3,(H,17,18,19,20).
What are the key properties of 3-hydroxy-1-[4-[(4-methylphenyl)methyl]furan-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
3-hydroxy-1-[4-[(4-methylphenyl)methyl]furan-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 310.31 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[4-[(4-methylphenyl)methyl]furan-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69140161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).