methyl (E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoate

C15H11NO3 — CID 779538

IUPACmethyl (E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccc(-c2ccccc2)o1
InChIInChI=1S/C15H11NO3/c1-18-15(17)12(10-16)9-13-7-8-14(19-13)11-5-3-2-4-6-11/h2-9H,1H3/b12-9+
InChIKeyDINNHRVANSTSLO-FMIVXFBMSA-N
MW253.26 g/mol
LogP3.03
Rot. Bonds3

About methyl (E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoate

methyl (E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoate (PubChem CID 779538) has the molecular formula C15H11NO3 and a molecular weight of 253.26 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoate
PubChem CID779538
Molecular FormulaC15H11NO3
Molecular Weight253.26 g/mol
Exact Mass253.07
IUPAC Namemethyl (E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccc(-c2ccccc2)o1
InChIInChI=1S/C15H11NO3/c1-18-15(17)12(10-16)9-13-7-8-14(19-13)11-5-3-2-4-6-11/h2-9H,1H3/b12-9+
InChIKeyDINNHRVANSTSLO-FMIVXFBMSA-N
XLogP3.03
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.03
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 methyl (E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoate (CID 779538) is methyl (E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoate is COC(=O)/C(C#N)=C/c1ccc(-c2ccccc2)o1.
What is the InChIKey of methyl (E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoate?
The InChIKey is DINNHRVANSTSLO-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H11NO3/c1-18-15(17)12(10-16)9-13-7-8-14(19-13)11-5-3-2-4-6-11/h2-9H,1H3/b12-9+.
What are the key properties of methyl (E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoate?
methyl (E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoate has a molecular weight of 253.26 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoate is sourced from PubChem (CID 779538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).