ethyl (E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoate

C17H15NO3 — CID 726341

IUPACethyl (E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(-c2ccc(C)cc2)o1
InChIInChI=1S/C17H15NO3/c1-3-20-17(19)14(11-18)10-15-8-9-16(21-15)13-6-4-12(2)5-7-13/h4-10H,3H2,1-2H3/b14-10+
InChIKeyVZZTVXVRLVXZDA-GXDHUFHOSA-N
MW281.31 g/mol
LogP3.73
Rot. Bonds4

About ethyl (E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoate

ethyl (E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoate (PubChem CID 726341) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoate
PubChem CID726341
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Nameethyl (E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(-c2ccc(C)cc2)o1
InChIInChI=1S/C17H15NO3/c1-3-20-17(19)14(11-18)10-15-8-9-16(21-15)13-6-4-12(2)5-7-13/h4-10H,3H2,1-2H3/b14-10+
InChIKeyVZZTVXVRLVXZDA-GXDHUFHOSA-N
XLogP3.73
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoate (CID 726341) is ethyl (E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(-c2ccc(C)cc2)o1.
What is the InChIKey of ethyl (E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoate?
The InChIKey is VZZTVXVRLVXZDA-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H15NO3/c1-3-20-17(19)14(11-18)10-15-8-9-16(21-15)13-6-4-12(2)5-7-13/h4-10H,3H2,1-2H3/b14-10+.
What are the key properties of ethyl (E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoate?
ethyl (E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoate has a molecular weight of 281.31 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoate is sourced from PubChem (CID 726341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).