ethyl 4,6-bis(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate

C23H24O3 — CID 4189741

IUPACethyl 4,6-bis(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(C)cc2)CC1c1ccc(C)cc1
InChIInChI=1S/C23H24O3/c1-4-26-23(25)22-20(18-11-7-16(3)8-12-18)13-19(14-21(22)24)17-9-5-15(2)6-10-17/h5-12,14,20,22H,4,13H2,1-3H3
InChIKeyAAFCZIVLTILZBR-UHFFFAOYSA-N
MW348.44 g/mol
LogP4.62
Rot. Bonds4

About ethyl 4,6-bis(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate

ethyl 4,6-bis(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 4189741) has the molecular formula C23H24O3 and a molecular weight of 348.44 g/mol. Its IUPAC name is ethyl 4,6-bis(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-bis(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID4189741
Molecular FormulaC23H24O3
Molecular Weight348.44 g/mol
Exact Mass348.17
IUPAC Nameethyl 4,6-bis(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(C)cc2)CC1c1ccc(C)cc1
InChIInChI=1S/C23H24O3/c1-4-26-23(25)22-20(18-11-7-16(3)8-12-18)13-19(14-21(22)24)17-9-5-15(2)6-10-17/h5-12,14,20,22H,4,13H2,1-3H3
InChIKeyAAFCZIVLTILZBR-UHFFFAOYSA-N
XLogP4.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.62
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 4,6-bis(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4,6-bis(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 4189741) is ethyl 4,6-bis(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4,6-bis(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4,6-bis(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2ccc(C)cc2)CC1c1ccc(C)cc1.
What is the InChIKey of ethyl 4,6-bis(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is AAFCZIVLTILZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O3/c1-4-26-23(25)22-20(18-11-7-16(3)8-12-18)13-19(14-21(22)24)17-9-5-15(2)6-10-17/h5-12,14,20,22H,4,13H2,1-3H3.
What are the key properties of ethyl 4,6-bis(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 4,6-bis(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-bis(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 4189741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).