methyl 4-[(Z)-1-cyclohexyl-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]benzoate

C29H37BO4 — CID 135062354

IUPACmethyl 4-[(Z)-1-cyclohexyl-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]benzoate
SMILESCOC(=O)c1ccc(/C(Cc2ccccc2)=C(/B2OC(C)(C)C(C)(C)O2)C2CCCCC2)cc1
InChIInChI=1S/C29H37BO4/c1-28(2)29(3,4)34-30(33-28)26(23-14-10-7-11-15-23)25(20-21-12-8-6-9-13-21)22-16-18-24(19-17-22)27(31)32-5/h6,8-9,12-13,16-19,23H,7,10-11,14-15,20H2,1-5H3/b26-25+
InChIKeyIVXRVOZWQQIDFN-OCEACIFDSA-N
MW460.42 g/mol
LogP6.68
Rot. Bonds6

About methyl 4-[(Z)-1-cyclohexyl-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]benzoate

methyl 4-[(Z)-1-cyclohexyl-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]benzoate (PubChem CID 135062354) has the molecular formula C29H37BO4 and a molecular weight of 460.42 g/mol. Its IUPAC name is methyl 4-[(Z)-1-cyclohexyl-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-1-cyclohexyl-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]benzoate
PubChem CID135062354
Molecular FormulaC29H37BO4
Molecular Weight460.42 g/mol
Exact Mass460.28
IUPAC Namemethyl 4-[(Z)-1-cyclohexyl-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]benzoate
SMILESCOC(=O)c1ccc(/C(Cc2ccccc2)=C(/B2OC(C)(C)C(C)(C)O2)C2CCCCC2)cc1
InChIInChI=1S/C29H37BO4/c1-28(2)29(3,4)34-30(33-28)26(23-14-10-7-11-15-23)25(20-21-12-8-6-9-13-21)22-16-18-24(19-17-22)27(31)32-5/h6,8-9,12-13,16-19,23H,7,10-11,14-15,20H2,1-5H3/b26-25+
InChIKeyIVXRVOZWQQIDFN-OCEACIFDSA-N
XLogP6.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.42
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 4-[(Z)-1-cyclohexyl-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]benzoate with MolForge

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Related Compounds

4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 4-[2-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]benzoate
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methyl 4-[(N-cyclohexylanilino)methyl]benzoate
CID 174449163
methyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate
CID 992690
methyl 4-(anilinomethyl)benzoate;methyl 4-[[N-(cyclohexanecarbonyl)anilino]methyl]benzoate
CID 162080781
methyl 4-[[4-(benzylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 27107110
[4-(cyclohexanecarbonyloxy)phenyl]-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 164747326
methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate
CID 172638888
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
methyl 4-(2-cyclohexylethyl)benzoate
CID 134304144
methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate
CID 67375575
cyclohexylmethanediol;4-methoxycarbonylbenzoic acid
CID 175571680

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-1-cyclohexyl-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]benzoate?
The IUPAC name of methyl 4-[(Z)-1-cyclohexyl-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]benzoate (CID 135062354) is methyl 4-[(Z)-1-cyclohexyl-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-1-cyclohexyl-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]benzoate?
The canonical SMILES for methyl 4-[(Z)-1-cyclohexyl-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]benzoate is COC(=O)c1ccc(/C(Cc2ccccc2)=C(/B2OC(C)(C)C(C)(C)O2)C2CCCCC2)cc1.
What is the InChIKey of methyl 4-[(Z)-1-cyclohexyl-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]benzoate?
The InChIKey is IVXRVOZWQQIDFN-OCEACIFDSA-N. The full InChI is InChI=1S/C29H37BO4/c1-28(2)29(3,4)34-30(33-28)26(23-14-10-7-11-15-23)25(20-21-12-8-6-9-13-21)22-16-18-24(19-17-22)27(31)32-5/h6,8-9,12-13,16-19,23H,7,10-11,14-15,20H2,1-5H3/b26-25+.
What are the key properties of methyl 4-[(Z)-1-cyclohexyl-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]benzoate?
methyl 4-[(Z)-1-cyclohexyl-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]benzoate has a molecular weight of 460.42 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-1-cyclohexyl-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]benzoate is sourced from PubChem (CID 135062354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).