ethyl 6-(furan-2-yl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate

C20H20O4 — CID 4220434

IUPACethyl 6-(furan-2-yl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(C)cc2)CC1c1ccco1
InChIInChI=1S/C20H20O4/c1-3-23-20(22)19-16(18-5-4-10-24-18)11-15(12-17(19)21)14-8-6-13(2)7-9-14/h4-10,12,16,19H,3,11H2,1-2H3
InChIKeyPFHQDOZVGHLARN-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.91
Rot. Bonds4

About ethyl 6-(furan-2-yl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate

ethyl 6-(furan-2-yl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 4220434) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is ethyl 6-(furan-2-yl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(furan-2-yl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID4220434
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Nameethyl 6-(furan-2-yl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(C)cc2)CC1c1ccco1
InChIInChI=1S/C20H20O4/c1-3-23-20(22)19-16(18-5-4-10-24-18)11-15(12-17(19)21)14-8-6-13(2)7-9-14/h4-10,12,16,19H,3,11H2,1-2H3
InChIKeyPFHQDOZVGHLARN-UHFFFAOYSA-N
XLogP3.91
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(furan-2-yl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-(furan-2-yl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 4220434) is ethyl 6-(furan-2-yl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-(furan-2-yl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-(furan-2-yl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2ccc(C)cc2)CC1c1ccco1.
What is the InChIKey of ethyl 6-(furan-2-yl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is PFHQDOZVGHLARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-3-23-20(22)19-16(18-5-4-10-24-18)11-15(12-17(19)21)14-8-6-13(2)7-9-14/h4-10,12,16,19H,3,11H2,1-2H3.
What are the key properties of ethyl 6-(furan-2-yl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 6-(furan-2-yl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(furan-2-yl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 4220434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).