diethyl 2-[(E)-2-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate

C22H30BClO6 — CID 102177888

IUPACdiethyl 2-[(E)-2-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C(=C\B1OC(C)(C)C(C)(C)O1)c1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C22H30BClO6/c1-7-27-19(25)18(20(26)28-8-2)13-16(15-9-11-17(24)12-10-15)14-23-29-21(3,4)22(5,6)30-23/h9-12,14,18H,7-8,13H2,1-6H3/b16-14+
InChIKeyMPDCFVKDONMPLU-JQIJEIRASA-N
MW436.74 g/mol
LogP4.49
Rot. Bonds8

About diethyl 2-[(E)-2-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate

diethyl 2-[(E)-2-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate (PubChem CID 102177888) has the molecular formula C22H30BClO6 and a molecular weight of 436.74 g/mol. Its IUPAC name is diethyl 2-[(E)-2-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-2-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate
PubChem CID102177888
Molecular FormulaC22H30BClO6
Molecular Weight436.74 g/mol
Exact Mass436.18
IUPAC Namediethyl 2-[(E)-2-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C(=C\B1OC(C)(C)C(C)(C)O1)c1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C22H30BClO6/c1-7-27-19(25)18(20(26)28-8-2)13-16(15-9-11-17(24)12-10-15)14-23-29-21(3,4)22(5,6)30-23/h9-12,14,18H,7-8,13H2,1-6H3/b16-14+
InChIKeyMPDCFVKDONMPLU-JQIJEIRASA-N
XLogP4.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.74
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101495067
[(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 4-chlorobenzoate
CID 154585613
diethyl (4S,5S)-4-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2,2-dimethyloxolane-3,3-dicarboxylate
CID 122213329
4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt
CID 86594818
O-ethyl [5-(4-chlorophenyl)-5-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]sulfanylmethanethioate
CID 102303405
ethyl 2-(4-chlorobenzoyl)-3-oxobutanoate
CID 15047579
ethyl 5,5-bis(4-chlorophenyl)penta-2,3,4-trienoate
CID 25260453
ethyl 3-(2-bromo-5-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816984
ethyl 2-[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]-4,4,4-trifluoro-3-oxobutanoate
CID 172946966
diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate
CID 54537439
ethyl 2-[(4-chlorobenzoyl)amino]-2-hydroxyacetate
CID 121220788
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-2-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-2-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate (CID 102177888) is diethyl 2-[(E)-2-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-2-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-2-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate is CCOC(=O)C(C/C(=C\B1OC(C)(C)C(C)(C)O1)c1ccc(Cl)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-2-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate?
The InChIKey is MPDCFVKDONMPLU-JQIJEIRASA-N. The full InChI is InChI=1S/C22H30BClO6/c1-7-27-19(25)18(20(26)28-8-2)13-16(15-9-11-17(24)12-10-15)14-23-29-21(3,4)22(5,6)30-23/h9-12,14,18H,7-8,13H2,1-6H3/b16-14+.
What are the key properties of diethyl 2-[(E)-2-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate?
diethyl 2-[(E)-2-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate has a molecular weight of 436.74 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-2-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate is sourced from PubChem (CID 102177888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).