ethyl (E)-2-cyano-3-[5-(2-methoxy-5-methylphenyl)furan-2-yl]prop-2-enoate

C18H17NO4 — CID 45050938

IUPACethyl (E)-2-cyano-3-[5-(2-methoxy-5-methylphenyl)furan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(-c2cc(C)ccc2OC)o1
InChIInChI=1S/C18H17NO4/c1-4-22-18(20)13(11-19)10-14-6-8-17(23-14)15-9-12(2)5-7-16(15)21-3/h5-10H,4H2,1-3H3/b13-10+
InChIKeyFYVMXUTYVHSTBD-JLHYYAGUSA-N
MW311.34 g/mol
LogP3.73
Rot. Bonds5

About ethyl (E)-2-cyano-3-[5-(2-methoxy-5-methylphenyl)furan-2-yl]prop-2-enoate

ethyl (E)-2-cyano-3-[5-(2-methoxy-5-methylphenyl)furan-2-yl]prop-2-enoate (PubChem CID 45050938) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[5-(2-methoxy-5-methylphenyl)furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[5-(2-methoxy-5-methylphenyl)furan-2-yl]prop-2-enoate
PubChem CID45050938
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Nameethyl (E)-2-cyano-3-[5-(2-methoxy-5-methylphenyl)furan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(-c2cc(C)ccc2OC)o1
InChIInChI=1S/C18H17NO4/c1-4-22-18(20)13(11-19)10-14-6-8-17(23-14)15-9-12(2)5-7-16(15)21-3/h5-10H,4H2,1-3H3/b13-10+
InChIKeyFYVMXUTYVHSTBD-JLHYYAGUSA-N
XLogP3.73
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.73
H-Bond Donors ≤ 50
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 (E)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enoate
CID 874008
ethyl (Z)-2-cyano-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enoate
CID 119056487
ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate
CID 800286
(Z)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 874049
methyl 3-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 765167
ethyl 4-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]benzoate
CID 3736481
ethyl (Z)-3-(5-bromofuran-2-yl)-2-cyanoprop-2-enoate
CID 6298020
ethyl 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoate
CID 727336
butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6370746
ethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 2293752
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569
ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 6515913

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[5-(2-methoxy-5-methylphenyl)furan-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[5-(2-methoxy-5-methylphenyl)furan-2-yl]prop-2-enoate (CID 45050938) is ethyl (E)-2-cyano-3-[5-(2-methoxy-5-methylphenyl)furan-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[5-(2-methoxy-5-methylphenyl)furan-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[5-(2-methoxy-5-methylphenyl)furan-2-yl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(-c2cc(C)ccc2OC)o1.
What is the InChIKey of ethyl (E)-2-cyano-3-[5-(2-methoxy-5-methylphenyl)furan-2-yl]prop-2-enoate?
The InChIKey is FYVMXUTYVHSTBD-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H17NO4/c1-4-22-18(20)13(11-19)10-14-6-8-17(23-14)15-9-12(2)5-7-16(15)21-3/h5-10H,4H2,1-3H3/b13-10+.
What are the key properties of ethyl (E)-2-cyano-3-[5-(2-methoxy-5-methylphenyl)furan-2-yl]prop-2-enoate?
ethyl (E)-2-cyano-3-[5-(2-methoxy-5-methylphenyl)furan-2-yl]prop-2-enoate has a molecular weight of 311.34 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[5-(2-methoxy-5-methylphenyl)furan-2-yl]prop-2-enoate is sourced from PubChem (CID 45050938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).