(E)-3-[4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid

C17H14N2O6 — CID 47025969

IUPAC(E)-3-[4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OCc1noc(-c2ccco2)n1
InChIInChI=1S/C17H14N2O6/c1-22-14-9-11(5-7-16(20)21)4-6-12(14)24-10-15-18-17(25-19-15)13-3-2-8-23-13/h2-9H,10H2,1H3,(H,20,21)/b7-5+
InChIKeyORJOMVAGNCJDPF-FNORWQNLSA-N
MW342.31 g/mol
LogP3.02
Rot. Bonds7

About (E)-3-[4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid

(E)-3-[4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 47025969) has the molecular formula C17H14N2O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is (E)-3-[4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid
PubChem CID47025969
Molecular FormulaC17H14N2O6
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Name(E)-3-[4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OCc1noc(-c2ccco2)n1
InChIInChI=1S/C17H14N2O6/c1-22-14-9-11(5-7-16(20)21)4-6-12(14)24-10-15-18-17(25-19-15)13-3-2-8-23-13/h2-9H,10H2,1H3,(H,20,21)/b7-5+
InChIKeyORJOMVAGNCJDPF-FNORWQNLSA-N
XLogP3.02
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
1-[3-methoxy-4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanone
CID 86992137
(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42314643
(E)-3-[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-en-1-ol
CID 10925882
3-[3-bromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]prop-2-enoic acid
CID 76983069
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927
(E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid
CID 145055482
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
3-[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20988174
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 32738933
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726302

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid (CID 47025969) is (E)-3-[4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)ccc1OCc1noc(-c2ccco2)n1.
What is the InChIKey of (E)-3-[4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is ORJOMVAGNCJDPF-FNORWQNLSA-N. The full InChI is InChI=1S/C17H14N2O6/c1-22-14-9-11(5-7-16(20)21)4-6-12(14)24-10-15-18-17(25-19-15)13-3-2-8-23-13/h2-9H,10H2,1H3,(H,20,21)/b7-5+.
What are the key properties of (E)-3-[4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid?
(E)-3-[4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 342.31 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 47025969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).