ethyl (E,2E)-2-(furan-2-ylmethylidene)-4-(4-methoxyphenyl)but-3-enoate

C18H18O4 — CID 101496256

IUPACethyl (E,2E)-2-(furan-2-ylmethylidene)-4-(4-methoxyphenyl)but-3-enoate
SMILESCCOC(=O)C(/C=C/c1ccc(OC)cc1)=C/c1ccco1
InChIInChI=1S/C18H18O4/c1-3-21-18(19)15(13-17-5-4-12-22-17)9-6-14-7-10-16(20-2)11-8-14/h4-13H,3H2,1-2H3/b9-6+,15-13+
InChIKeyVRJXOEPZXFTQAB-NEAXGNLRSA-N
MW298.34 g/mol
LogP3.95
Rot. Bonds6

About ethyl (E,2E)-2-(furan-2-ylmethylidene)-4-(4-methoxyphenyl)but-3-enoate

ethyl (E,2E)-2-(furan-2-ylmethylidene)-4-(4-methoxyphenyl)but-3-enoate (PubChem CID 101496256) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl (E,2E)-2-(furan-2-ylmethylidene)-4-(4-methoxyphenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl (E,2E)-2-(furan-2-ylmethylidene)-4-(4-methoxyphenyl)but-3-enoate
PubChem CID101496256
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Nameethyl (E,2E)-2-(furan-2-ylmethylidene)-4-(4-methoxyphenyl)but-3-enoate
SMILESCCOC(=O)C(/C=C/c1ccc(OC)cc1)=C/c1ccco1
InChIInChI=1S/C18H18O4/c1-3-21-18(19)15(13-17-5-4-12-22-17)9-6-14-7-10-16(20-2)11-8-14/h4-13H,3H2,1-2H3/b9-6+,15-13+
InChIKeyVRJXOEPZXFTQAB-NEAXGNLRSA-N
XLogP3.95
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(4-methoxyphenyl)ethenyl]furan
CID 11052638
N-butyl-3-(furan-2-yl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]prop-2-enamide
CID 2929014
3-ethoxycarbonyl-4-(furan-2-yl)but-3-enoic acid
CID 71362609
ethyl (Z)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5337852
ethyl (Z)-3-(furan-2-yl)-2-phenylprop-2-enoate
CID 170872169
ethyl (Z)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 101204979
ethyl (2E,4E)-5-[4-(dimethylamino)phenyl]-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-hydroxypenta-2,4-dienoate
CID 54684566
ethyl 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 11727535
ethyl 4,4-diethoxy-2-(furan-2-ylmethylidene)-3-oxobutanoate
CID 70073300
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2E)-2-(furan-2-ylmethylidene)-4-(4-methoxyphenyl)but-3-enoate?
The IUPAC name of ethyl (E,2E)-2-(furan-2-ylmethylidene)-4-(4-methoxyphenyl)but-3-enoate (CID 101496256) is ethyl (E,2E)-2-(furan-2-ylmethylidene)-4-(4-methoxyphenyl)but-3-enoate.
What is the SMILES notation for ethyl (E,2E)-2-(furan-2-ylmethylidene)-4-(4-methoxyphenyl)but-3-enoate?
The canonical SMILES for ethyl (E,2E)-2-(furan-2-ylmethylidene)-4-(4-methoxyphenyl)but-3-enoate is CCOC(=O)C(/C=C/c1ccc(OC)cc1)=C/c1ccco1.
What is the InChIKey of ethyl (E,2E)-2-(furan-2-ylmethylidene)-4-(4-methoxyphenyl)but-3-enoate?
The InChIKey is VRJXOEPZXFTQAB-NEAXGNLRSA-N. The full InChI is InChI=1S/C18H18O4/c1-3-21-18(19)15(13-17-5-4-12-22-17)9-6-14-7-10-16(20-2)11-8-14/h4-13H,3H2,1-2H3/b9-6+,15-13+.
What are the key properties of ethyl (E,2E)-2-(furan-2-ylmethylidene)-4-(4-methoxyphenyl)but-3-enoate?
ethyl (E,2E)-2-(furan-2-ylmethylidene)-4-(4-methoxyphenyl)but-3-enoate has a molecular weight of 298.34 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2E)-2-(furan-2-ylmethylidene)-4-(4-methoxyphenyl)but-3-enoate is sourced from PubChem (CID 101496256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).