ethyl 2-cyano-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-enoate

C20H21NO4 — CID 4771162

IUPACethyl 2-cyano-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccc(COc2ccc(C(C)C)cc2)o1
InChIInChI=1S/C20H21NO4/c1-4-23-20(22)16(12-21)11-18-9-10-19(25-18)13-24-17-7-5-15(6-8-17)14(2)3/h5-11,14H,4,13H2,1-3H3
InChIKeyTUGNSUIYLFMILH-UHFFFAOYSA-N
MW339.39 g/mol
LogP4.45
Rot. Bonds7

About ethyl 2-cyano-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-enoate

ethyl 2-cyano-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-enoate (PubChem CID 4771162) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is ethyl 2-cyano-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-enoate
PubChem CID4771162
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Nameethyl 2-cyano-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccc(COc2ccc(C(C)C)cc2)o1
InChIInChI=1S/C20H21NO4/c1-4-23-20(22)16(12-21)11-18-9-10-19(25-18)13-24-17-7-5-15(6-8-17)14(2)3/h5-11,14H,4,13H2,1-3H3
InChIKeyTUGNSUIYLFMILH-UHFFFAOYSA-N
XLogP4.45
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.45
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

(Z)-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-enamide
CID 170877458
ethyl (Z)-3-(5-bromofuran-2-yl)-2-cyanoprop-2-enoate
CID 6298020
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880390
ethyl (Z)-2-cyano-3-(5-phenylsulfanylfuran-2-yl)prop-2-enoate
CID 126084441
propyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 72595600
ethyl (E)-2-cyano-3-[3-methoxy-4-[2-(4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19172348
propan-2-yl (E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 679324
(E)-1-(3-hydroxyphenyl)-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19562815
ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784
prop-2-enyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 76862594
(4-propan-2-ylphenyl)methyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506388
(4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 2792690

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-enoate (CID 4771162) is ethyl 2-cyano-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-enoate is CCOC(=O)C(C#N)=Cc1ccc(COc2ccc(C(C)C)cc2)o1.
What is the InChIKey of ethyl 2-cyano-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-enoate?
The InChIKey is TUGNSUIYLFMILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-4-23-20(22)16(12-21)11-18-9-10-19(25-18)13-24-17-7-5-15(6-8-17)14(2)3/h5-11,14H,4,13H2,1-3H3.
What are the key properties of ethyl 2-cyano-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-enoate?
ethyl 2-cyano-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-enoate has a molecular weight of 339.39 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-enoate is sourced from PubChem (CID 4771162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).