ethyl 6-(4-methylphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate

C22H22O3 — CID 3403541

IUPACethyl 6-(4-methylphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccccc2)CC1c1ccc(C)cc1
InChIInChI=1S/C22H22O3/c1-3-25-22(24)21-19(17-11-9-15(2)10-12-17)13-18(14-20(21)23)16-7-5-4-6-8-16/h4-12,14,19,21H,3,13H2,1-2H3
InChIKeyMEQUMZWBOYZVSD-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.31
Rot. Bonds4

About ethyl 6-(4-methylphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate

ethyl 6-(4-methylphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate (PubChem CID 3403541) has the molecular formula C22H22O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is ethyl 6-(4-methylphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-methylphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
PubChem CID3403541
Molecular FormulaC22H22O3
Molecular Weight334.42 g/mol
Exact Mass334.16
IUPAC Nameethyl 6-(4-methylphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccccc2)CC1c1ccc(C)cc1
InChIInChI=1S/C22H22O3/c1-3-25-22(24)21-19(17-11-9-15(2)10-12-17)13-18(14-20(21)23)16-7-5-4-6-8-16/h4-12,14,19,21H,3,13H2,1-2H3
InChIKeyMEQUMZWBOYZVSD-UHFFFAOYSA-N
XLogP4.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-methylphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-(4-methylphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate (CID 3403541) is ethyl 6-(4-methylphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-(4-methylphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-(4-methylphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2ccccc2)CC1c1ccc(C)cc1.
What is the InChIKey of ethyl 6-(4-methylphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate?
The InChIKey is MEQUMZWBOYZVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3/c1-3-25-22(24)21-19(17-11-9-15(2)10-12-17)13-18(14-20(21)23)16-7-5-4-6-8-16/h4-12,14,19,21H,3,13H2,1-2H3.
What are the key properties of ethyl 6-(4-methylphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate?
ethyl 6-(4-methylphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-methylphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 3403541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).