ethyl (E)-3-[8-(difluoromethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]prop-2-enoate

C17H13F2NO4 — CID 67453021

IUPACethyl (E)-3-[8-(difluoromethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OC(F)F)c2oc3cnccc3c12
InChIInChI=1S/C17H13F2NO4/c1-2-22-14(21)6-4-10-3-5-12(24-17(18)19)16-15(10)11-7-8-20-9-13(11)23-16/h3-9,17H,2H2,1H3/b6-4+
InChIKeyPMWSYHOBGZFTMT-GQCTYLIASA-N
MW333.29 g/mol
LogP4.16
Rot. Bonds5

About ethyl (E)-3-[8-(difluoromethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]prop-2-enoate

ethyl (E)-3-[8-(difluoromethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]prop-2-enoate (PubChem CID 67453021) has the molecular formula C17H13F2NO4 and a molecular weight of 333.29 g/mol. Its IUPAC name is ethyl (E)-3-[8-(difluoromethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[8-(difluoromethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]prop-2-enoate
PubChem CID67453021
Molecular FormulaC17H13F2NO4
Molecular Weight333.29 g/mol
Exact Mass333.08
IUPAC Nameethyl (E)-3-[8-(difluoromethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OC(F)F)c2oc3cnccc3c12
InChIInChI=1S/C17H13F2NO4/c1-2-22-14(21)6-4-10-3-5-12(24-17(18)19)16-15(10)11-7-8-20-9-13(11)23-16/h3-9,17H,2H2,1H3/b6-4+
InChIKeyPMWSYHOBGZFTMT-GQCTYLIASA-N
XLogP4.16
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[8-(difluoromethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]prop-2-enoate
CID 77294807
ethyl (E)-3-(7-chloroisoquinolin-5-yl)prop-2-enoate
CID 82579891
ethyl (E)-3-(4-methylisoquinolin-5-yl)prop-2-enoate
CID 82579895
ethyl 3-dibenzofuran-4-ylprop-2-enoate
CID 169481101
ethyl 3-pyrazin-2-ylprop-2-enoate
CID 123243841
6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylic acid;ethyl 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylate
CID 157472625
ethyl 3-[8-(cyclopropylmethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]-3-nitropropanoate
CID 87407018
ethyl (E)-3-(3-amino-4-pyridinyl)prop-2-enoate;ethyl prop-2-enoate;4-iodopyridin-3-amine
CID 163676597
ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate
CID 164663019
ethyl (E)-3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 28689337
ethyl 3-(1-methyl-5-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
CID 91001868
ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate
CID 10537093

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[8-(difluoromethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[8-(difluoromethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]prop-2-enoate (CID 67453021) is ethyl (E)-3-[8-(difluoromethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[8-(difluoromethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[8-(difluoromethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(OC(F)F)c2oc3cnccc3c12.
What is the InChIKey of ethyl (E)-3-[8-(difluoromethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]prop-2-enoate?
The InChIKey is PMWSYHOBGZFTMT-GQCTYLIASA-N. The full InChI is InChI=1S/C17H13F2NO4/c1-2-22-14(21)6-4-10-3-5-12(24-17(18)19)16-15(10)11-7-8-20-9-13(11)23-16/h3-9,17H,2H2,1H3/b6-4+.
What are the key properties of ethyl (E)-3-[8-(difluoromethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]prop-2-enoate?
ethyl (E)-3-[8-(difluoromethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]prop-2-enoate has a molecular weight of 333.29 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[8-(difluoromethoxy)-[1]benzofuro[2,3-c]pyridin-5-yl]prop-2-enoate is sourced from PubChem (CID 67453021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).