ethyl 6-(4-chlorophenyl)-4-(2-hydroxy-3,5-diiodophenyl)-2-oxocyclohex-3-ene-1-carboxylate

C21H17ClI2O4 — CID 11678934

IUPACethyl 6-(4-chlorophenyl)-4-(2-hydroxy-3,5-diiodophenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cc(I)cc(I)c2O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClI2O4/c1-2-28-21(27)19-15(11-3-5-13(22)6-4-11)7-12(8-18(19)25)16-9-14(23)10-17(24)20(16)26/h3-6,8-10,15,19,26H,2,7H2,1H3
InChIKeyIOVKJJNZKMJVAQ-UHFFFAOYSA-N
MW622.62 g/mol
LogP5.57
Rot. Bonds4

About ethyl 6-(4-chlorophenyl)-4-(2-hydroxy-3,5-diiodophenyl)-2-oxocyclohex-3-ene-1-carboxylate

ethyl 6-(4-chlorophenyl)-4-(2-hydroxy-3,5-diiodophenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 11678934) has the molecular formula C21H17ClI2O4 and a molecular weight of 622.62 g/mol. Its IUPAC name is ethyl 6-(4-chlorophenyl)-4-(2-hydroxy-3,5-diiodophenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-chlorophenyl)-4-(2-hydroxy-3,5-diiodophenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID11678934
Molecular FormulaC21H17ClI2O4
Molecular Weight622.62 g/mol
Exact Mass621.89
IUPAC Nameethyl 6-(4-chlorophenyl)-4-(2-hydroxy-3,5-diiodophenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cc(I)cc(I)c2O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClI2O4/c1-2-28-21(27)19-15(11-3-5-13(22)6-4-11)7-12(8-18(19)25)16-9-14(23)10-17(24)20(16)26/h3-6,8-10,15,19,26H,2,7H2,1H3
InChIKeyIOVKJJNZKMJVAQ-UHFFFAOYSA-N
XLogP5.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.62
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R,6R)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 25362948
ethyl 6-(3-chloro-4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 132587452
ethyl 4-(4-chloroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 42600183
ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7104570
ethyl (1S,6S)-6-(3-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124888463
ethyl (1S,6R)-6-(4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801496
ethyl (1S,6R)-6-(4-ethylphenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99802055
ethyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-4-(3,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99872404
ethyl (1S,6S)-6-(3-chloro-4-fluorophenyl)-4-(3,4-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99872406
ethyl (1S,6R)-6-(3-chloro-4-fluorophenyl)-4-(3-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 100766610
ethyl 4-(2-hydroxy-4,5-dimethoxyphenyl)-6-naphthalen-2-yl-2-oxocyclohex-3-ene-1-carboxylate
CID 151398790
ethyl (1R,6S)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate;ethyl (1S,6R)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
CID 139084600

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-chlorophenyl)-4-(2-hydroxy-3,5-diiodophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-(4-chlorophenyl)-4-(2-hydroxy-3,5-diiodophenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 11678934) is ethyl 6-(4-chlorophenyl)-4-(2-hydroxy-3,5-diiodophenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-(4-chlorophenyl)-4-(2-hydroxy-3,5-diiodophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-(4-chlorophenyl)-4-(2-hydroxy-3,5-diiodophenyl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2cc(I)cc(I)c2O)CC1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 6-(4-chlorophenyl)-4-(2-hydroxy-3,5-diiodophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is IOVKJJNZKMJVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClI2O4/c1-2-28-21(27)19-15(11-3-5-13(22)6-4-11)7-12(8-18(19)25)16-9-14(23)10-17(24)20(16)26/h3-6,8-10,15,19,26H,2,7H2,1H3.
What are the key properties of ethyl 6-(4-chlorophenyl)-4-(2-hydroxy-3,5-diiodophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 6-(4-chlorophenyl)-4-(2-hydroxy-3,5-diiodophenyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 622.62 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-chlorophenyl)-4-(2-hydroxy-3,5-diiodophenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11678934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).