methyl 2-cyano-3-[5-(2-phenylprop-1-enyl)furan-2-yl]prop-2-enoate

C18H15NO3 — CID 59920550

IUPACmethyl 2-cyano-3-[5-(2-phenylprop-1-enyl)furan-2-yl]prop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1ccc(C=C(C)c2ccccc2)o1
InChIInChI=1S/C18H15NO3/c1-13(14-6-4-3-5-7-14)10-16-8-9-17(22-16)11-15(12-19)18(20)21-2/h3-11H,1-2H3
InChIKeyYOWOKJKSSUZATN-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.92
Rot. Bonds4

About methyl 2-cyano-3-[5-(2-phenylprop-1-enyl)furan-2-yl]prop-2-enoate

methyl 2-cyano-3-[5-(2-phenylprop-1-enyl)furan-2-yl]prop-2-enoate (PubChem CID 59920550) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is methyl 2-cyano-3-[5-(2-phenylprop-1-enyl)furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-[5-(2-phenylprop-1-enyl)furan-2-yl]prop-2-enoate
PubChem CID59920550
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Namemethyl 2-cyano-3-[5-(2-phenylprop-1-enyl)furan-2-yl]prop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1ccc(C=C(C)c2ccccc2)o1
InChIInChI=1S/C18H15NO3/c1-13(14-6-4-3-5-7-14)10-16-8-9-17(22-16)11-15(12-19)18(20)21-2/h3-11H,1-2H3
InChIKeyYOWOKJKSSUZATN-UHFFFAOYSA-N
XLogP3.92
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.92
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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Related Compounds

methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5467940
methyl (E)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enoate
CID 12603300
methyl 2-cyano-3-[5-(2,2-diphenylethenyl)thiophen-2-yl]prop-2-enoate
CID 59920461
(E)-3-[5-[(E)-3-methoxy-3-oxo-2-phenylprop-1-enyl]furan-2-yl]-2-phenylprop-2-enoic acid
CID 5386472
methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate
CID 86010028
(E)-2-benzoyl-3-(5-bromofuran-2-yl)prop-2-enenitrile
CID 13327668
4-(2-cyano-3-methoxy-3-oxoprop-1-enyl)-3-hydroxybenzoic acid
CID 139578181
methyl 3-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 765167
ethyl (Z)-2-cyano-3-(5-phenylsulfanylfuran-2-yl)prop-2-enoate
CID 126084441
propan-2-yl (E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 679324
N-benzyl-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4105918
(Z)-N-benzyl-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6379218

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-[5-(2-phenylprop-1-enyl)furan-2-yl]prop-2-enoate?
The IUPAC name of methyl 2-cyano-3-[5-(2-phenylprop-1-enyl)furan-2-yl]prop-2-enoate (CID 59920550) is methyl 2-cyano-3-[5-(2-phenylprop-1-enyl)furan-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-cyano-3-[5-(2-phenylprop-1-enyl)furan-2-yl]prop-2-enoate?
The canonical SMILES for methyl 2-cyano-3-[5-(2-phenylprop-1-enyl)furan-2-yl]prop-2-enoate is COC(=O)C(C#N)=Cc1ccc(C=C(C)c2ccccc2)o1.
What is the InChIKey of methyl 2-cyano-3-[5-(2-phenylprop-1-enyl)furan-2-yl]prop-2-enoate?
The InChIKey is YOWOKJKSSUZATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-13(14-6-4-3-5-7-14)10-16-8-9-17(22-16)11-15(12-19)18(20)21-2/h3-11H,1-2H3.
What are the key properties of methyl 2-cyano-3-[5-(2-phenylprop-1-enyl)furan-2-yl]prop-2-enoate?
methyl 2-cyano-3-[5-(2-phenylprop-1-enyl)furan-2-yl]prop-2-enoate has a molecular weight of 293.32 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-[5-(2-phenylprop-1-enyl)furan-2-yl]prop-2-enoate is sourced from PubChem (CID 59920550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).