methyl 3-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate

C18H15NO5 — CID 765167

IUPACmethyl 3-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(-c2cccc(C(=O)OC)c2)o1
InChIInChI=1S/C18H15NO5/c1-3-23-18(21)14(11-19)10-15-7-8-16(24-15)12-5-4-6-13(9-12)17(20)22-2/h4-10H,3H2,1-2H3/b14-10+
InChIKeyROYFMJDXZFMIKW-GXDHUFHOSA-N
MW325.32 g/mol
LogP3.20
Rot. Bonds5

About methyl 3-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate

methyl 3-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate (PubChem CID 765167) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is methyl 3-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
PubChem CID765167
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Namemethyl 3-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(-c2cccc(C(=O)OC)c2)o1
InChIInChI=1S/C18H15NO5/c1-3-23-18(21)14(11-19)10-15-7-8-16(24-15)12-5-4-6-13(9-12)17(20)22-2/h4-10H,3H2,1-2H3/b14-10+
InChIKeyROYFMJDXZFMIKW-GXDHUFHOSA-N
XLogP3.20
TPSA89.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]benzoate
CID 3736481
butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6370746
ethyl 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoate
CID 727336
ethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 2293752
ethyl 3-[5-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 170910171
ethyl (E)-2-cyano-3-[5-(2-methoxy-5-methylphenyl)furan-2-yl]prop-2-enoate
CID 45050938
ethyl (Z)-2-cyano-3-(5-phenylsulfanylfuran-2-yl)prop-2-enoate
CID 126084441
ethyl (E)-3-[5-[4-(acetylsulfamoyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoate
CID 1273104
ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate
CID 1085475
ethyl 4-[5-[(Z)-2-cyano-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6999719
3-[5-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 7326875
ethyl (Z)-2-cyano-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enoate
CID 119056487

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of methyl 3-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate (CID 765167) is methyl 3-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 3-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 3-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate is CCOC(=O)/C(C#N)=C/c1ccc(-c2cccc(C(=O)OC)c2)o1.
What is the InChIKey of methyl 3-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The InChIKey is ROYFMJDXZFMIKW-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H15NO5/c1-3-23-18(21)14(11-19)10-15-7-8-16(24-15)12-5-4-6-13(9-12)17(20)22-2/h4-10H,3H2,1-2H3/b14-10+.
What are the key properties of methyl 3-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate?
methyl 3-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 325.32 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 765167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).