ethyl 6-(2-chloro-6-fluorophenyl)-4-(2,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate

C23H22ClFO5 — CID 86805893

IUPACethyl 6-(2-chloro-6-fluorophenyl)-4-(2,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(OC)cc2OC)CC1c1c(F)cccc1Cl
InChIInChI=1S/C23H22ClFO5/c1-4-30-23(27)22-16(21-17(24)6-5-7-18(21)25)10-13(11-19(22)26)15-9-8-14(28-2)12-20(15)29-3/h5-9,11-12,16,22H,4,10H2,1-3H3
InChIKeyLQRCVQKNSGTJBC-UHFFFAOYSA-N
MW432.88 g/mol
LogP4.82
Rot. Bonds6

About ethyl 6-(2-chloro-6-fluorophenyl)-4-(2,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate

ethyl 6-(2-chloro-6-fluorophenyl)-4-(2,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 86805893) has the molecular formula C23H22ClFO5 and a molecular weight of 432.88 g/mol. Its IUPAC name is ethyl 6-(2-chloro-6-fluorophenyl)-4-(2,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-chloro-6-fluorophenyl)-4-(2,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID86805893
Molecular FormulaC23H22ClFO5
Molecular Weight432.88 g/mol
Exact Mass432.11
IUPAC Nameethyl 6-(2-chloro-6-fluorophenyl)-4-(2,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(OC)cc2OC)CC1c1c(F)cccc1Cl
InChIInChI=1S/C23H22ClFO5/c1-4-30-23(27)22-16(21-17(24)6-5-7-18(21)25)10-13(11-19(22)26)15-9-8-14(28-2)12-20(15)29-3/h5-9,11-12,16,22H,4,10H2,1-3H3
InChIKeyLQRCVQKNSGTJBC-UHFFFAOYSA-N
XLogP4.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 54.82
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 6-(2-chloro-6-fluorophenyl)-4-(2,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-(2-chloro-6-fluorophenyl)-4-(2,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 86805893) is ethyl 6-(2-chloro-6-fluorophenyl)-4-(2,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-(2-chloro-6-fluorophenyl)-4-(2,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-(2-chloro-6-fluorophenyl)-4-(2,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2ccc(OC)cc2OC)CC1c1c(F)cccc1Cl.
What is the InChIKey of ethyl 6-(2-chloro-6-fluorophenyl)-4-(2,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is LQRCVQKNSGTJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFO5/c1-4-30-23(27)22-16(21-17(24)6-5-7-18(21)25)10-13(11-19(22)26)15-9-8-14(28-2)12-20(15)29-3/h5-9,11-12,16,22H,4,10H2,1-3H3.
What are the key properties of ethyl 6-(2-chloro-6-fluorophenyl)-4-(2,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 6-(2-chloro-6-fluorophenyl)-4-(2,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 432.88 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-chloro-6-fluorophenyl)-4-(2,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 86805893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).