tert-butyl 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]prop-2-enoate;tert-butyl 3-(2-chlorophenyl)-3-oxopropanoate

C33H34Cl2INO6 — CID 173161903

IUPACtert-butyl 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]prop-2-enoate;tert-butyl 3-(2-chlorophenyl)-3-oxopropanoate
SMILESCC(C)(C)OC(=O)C(/C=N/c1ccc(I)cc1)=C(O)c1ccccc1Cl.CC(C)(C)OC(=O)CC(=O)c1ccccc1Cl
InChIInChI=1S/C20H19ClINO3.C13H15ClO3/c1-20(2,3)26-19(25)16(12-23-14-10-8-13(22)9-11-14)18(24)15-6-4-5-7-17(15)21;1-13(2,3)17-12(16)8-11(15)9-6-4-5-7-10(9)14/h4-12,24H,1-3H3;4-7H,8H2,1-3H3/b18-16?,23-12+;
InChIKeyKMBCGKUTCXEZBF-HBTADFPISA-N
MW738.45 g/mol
LogP9.21
Rot. Bonds7

About tert-butyl 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]prop-2-enoate;tert-butyl 3-(2-chlorophenyl)-3-oxopropanoate

tert-butyl 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]prop-2-enoate;tert-butyl 3-(2-chlorophenyl)-3-oxopropanoate (PubChem CID 173161903) has the molecular formula C33H34Cl2INO6 and a molecular weight of 738.45 g/mol. Its IUPAC name is tert-butyl 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]prop-2-enoate;tert-butyl 3-(2-chlorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]prop-2-enoate;tert-butyl 3-(2-chlorophenyl)-3-oxopropanoate
PubChem CID173161903
Molecular FormulaC33H34Cl2INO6
Molecular Weight738.45 g/mol
Exact Mass737.08
IUPAC Nametert-butyl 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]prop-2-enoate;tert-butyl 3-(2-chlorophenyl)-3-oxopropanoate
SMILESCC(C)(C)OC(=O)C(/C=N/c1ccc(I)cc1)=C(O)c1ccccc1Cl.CC(C)(C)OC(=O)CC(=O)c1ccccc1Cl
InChIInChI=1S/C20H19ClINO3.C13H15ClO3/c1-20(2,3)26-19(25)16(12-23-14-10-8-13(22)9-11-14)18(24)15-6-4-5-7-17(15)21;1-13(2,3)17-12(16)8-11(15)9-6-4-5-7-10(9)14/h4-12,24H,1-3H3;4-7H,8H2,1-3H3/b18-16?,23-12+;
InChIKeyKMBCGKUTCXEZBF-HBTADFPISA-N
XLogP9.21
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.45
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]prop-2-enoate;tert-butyl 3-(2-chlorophenyl)-3-oxopropanoate?
The IUPAC name of tert-butyl 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]prop-2-enoate;tert-butyl 3-(2-chlorophenyl)-3-oxopropanoate (CID 173161903) is tert-butyl 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]prop-2-enoate;tert-butyl 3-(2-chlorophenyl)-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]prop-2-enoate;tert-butyl 3-(2-chlorophenyl)-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]prop-2-enoate;tert-butyl 3-(2-chlorophenyl)-3-oxopropanoate is CC(C)(C)OC(=O)C(/C=N/c1ccc(I)cc1)=C(O)c1ccccc1Cl.CC(C)(C)OC(=O)CC(=O)c1ccccc1Cl.
What is the InChIKey of tert-butyl 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]prop-2-enoate;tert-butyl 3-(2-chlorophenyl)-3-oxopropanoate?
The InChIKey is KMBCGKUTCXEZBF-HBTADFPISA-N. The full InChI is InChI=1S/C20H19ClINO3.C13H15ClO3/c1-20(2,3)26-19(25)16(12-23-14-10-8-13(22)9-11-14)18(24)15-6-4-5-7-17(15)21;1-13(2,3)17-12(16)8-11(15)9-6-4-5-7-10(9)14/h4-12,24H,1-3H3;4-7H,8H2,1-3H3/b18-16?,23-12+;.
What are the key properties of tert-butyl 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]prop-2-enoate;tert-butyl 3-(2-chlorophenyl)-3-oxopropanoate?
tert-butyl 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]prop-2-enoate;tert-butyl 3-(2-chlorophenyl)-3-oxopropanoate has a molecular weight of 738.45 g/mol, XLogP of 9.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]prop-2-enoate;tert-butyl 3-(2-chlorophenyl)-3-oxopropanoate is sourced from PubChem (CID 173161903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).