ethyl (E)-2-cyano-3-(3-hydroxy-1-benzofuran-2-yl)prop-2-enoate

C14H11NO4 — CID 54697350

IUPACethyl (E)-2-cyano-3-(3-hydroxy-1-benzofuran-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1oc2ccccc2c1O
InChIInChI=1S/C14H11NO4/c1-2-18-14(17)9(8-15)7-12-13(16)10-5-3-4-6-11(10)19-12/h3-7,16H,2H2,1H3/b9-7+
InChIKeyRVZZGXCGNGFROE-VQHVLOKHSA-N
MW257.25 g/mol
LogP2.61
Rot. Bonds3

About ethyl (E)-2-cyano-3-(3-hydroxy-1-benzofuran-2-yl)prop-2-enoate

ethyl (E)-2-cyano-3-(3-hydroxy-1-benzofuran-2-yl)prop-2-enoate (PubChem CID 54697350) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(3-hydroxy-1-benzofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(3-hydroxy-1-benzofuran-2-yl)prop-2-enoate
PubChem CID54697350
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Nameethyl (E)-2-cyano-3-(3-hydroxy-1-benzofuran-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1oc2ccccc2c1O
InChIInChI=1S/C14H11NO4/c1-2-18-14(17)9(8-15)7-12-13(16)10-5-3-4-6-11(10)19-12/h3-7,16H,2H2,1H3/b9-7+
InChIKeyRVZZGXCGNGFROE-VQHVLOKHSA-N
XLogP2.61
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-(5-bromofuran-2-yl)-2-cyanoprop-2-enoate
CID 6298020
ethyl (Z)-2-cyano-3-(5-phenylsulfanylfuran-2-yl)prop-2-enoate
CID 126084441
ethyl (Z)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5337852
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
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CID 139578032
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
ethyl (Z)-2-cyano-3-(3-phenyl-2-benzothiophen-1-yl)prop-2-enoate
CID 134907300
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
ethyl 3-(3-acetyloxy-1H-indol-2-yl)-2-cyanoprop-2-enoate
CID 878842
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
ethyl (E)-2-methyl-3-(2-methyl-1-benzofuran-3-yl)prop-2-enoate
CID 104503814

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(3-hydroxy-1-benzofuran-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(3-hydroxy-1-benzofuran-2-yl)prop-2-enoate (CID 54697350) is ethyl (E)-2-cyano-3-(3-hydroxy-1-benzofuran-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(3-hydroxy-1-benzofuran-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(3-hydroxy-1-benzofuran-2-yl)prop-2-enoate is CCOC(=O)/C(C#N)=C/c1oc2ccccc2c1O.
What is the InChIKey of ethyl (E)-2-cyano-3-(3-hydroxy-1-benzofuran-2-yl)prop-2-enoate?
The InChIKey is RVZZGXCGNGFROE-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H11NO4/c1-2-18-14(17)9(8-15)7-12-13(16)10-5-3-4-6-11(10)19-12/h3-7,16H,2H2,1H3/b9-7+.
What are the key properties of ethyl (E)-2-cyano-3-(3-hydroxy-1-benzofuran-2-yl)prop-2-enoate?
ethyl (E)-2-cyano-3-(3-hydroxy-1-benzofuran-2-yl)prop-2-enoate has a molecular weight of 257.25 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(3-hydroxy-1-benzofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 54697350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).