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

C23H24O5 — CID 91653457

IUPACethyl 4,6-bis(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccccc2OC)CC1c1ccccc1OC
InChIInChI=1S/C23H24O5/c1-4-28-23(25)22-18(17-10-6-8-12-21(17)27-3)13-15(14-19(22)24)16-9-5-7-11-20(16)26-2/h5-12,14,18,22H,4,13H2,1-3H3
InChIKeyGIQCVMVVYQZDKU-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.02
Rot. Bonds6

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

ethyl 4,6-bis(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 91653457) has the molecular formula C23H24O5 and a molecular weight of 380.44 g/mol. Its IUPAC name is ethyl 4,6-bis(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-bis(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID91653457
Molecular FormulaC23H24O5
Molecular Weight380.44 g/mol
Exact Mass380.16
IUPAC Nameethyl 4,6-bis(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccccc2OC)CC1c1ccccc1OC
InChIInChI=1S/C23H24O5/c1-4-28-23(25)22-18(17-10-6-8-12-21(17)27-3)13-15(14-19(22)24)16-9-5-7-11-20(16)26-2/h5-12,14,18,22H,4,13H2,1-3H3
InChIKeyGIQCVMVVYQZDKU-UHFFFAOYSA-N
XLogP4.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4,6-bis(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 91653457) is ethyl 4,6-bis(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4,6-bis(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4,6-bis(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2ccccc2OC)CC1c1ccccc1OC.
What is the InChIKey of ethyl 4,6-bis(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is GIQCVMVVYQZDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O5/c1-4-28-23(25)22-18(17-10-6-8-12-21(17)27-3)13-15(14-19(22)24)16-9-5-7-11-20(16)26-2/h5-12,14,18,22H,4,13H2,1-3H3.
What are the key properties of ethyl 4,6-bis(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 4,6-bis(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-bis(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 91653457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).