5-fluoro-4-(4-propan-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoic acid

C20H28BFO4 — CID 171114615

IUPAC5-fluoro-4-(4-propan-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoic acid
SMILESCC(C)c1ccc(C(CCC(=O)O)=C(F)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C20H28BFO4/c1-13(2)14-7-9-15(10-8-14)16(11-12-17(23)24)18(22)21-25-19(3,4)20(5,6)26-21/h7-10,13H,11-12H2,1-6H3,(H,23,24)
InChIKeyCCTPPMQDNSEQJM-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.99
Rot. Bonds6

About 5-fluoro-4-(4-propan-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoic acid

5-fluoro-4-(4-propan-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoic acid (PubChem CID 171114615) has the molecular formula C20H28BFO4 and a molecular weight of 362.25 g/mol. Its IUPAC name is 5-fluoro-4-(4-propan-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoic acid.

Molecular Properties

Compound Name5-fluoro-4-(4-propan-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoic acid
PubChem CID171114615
Molecular FormulaC20H28BFO4
Molecular Weight362.25 g/mol
Exact Mass362.21
IUPAC Name5-fluoro-4-(4-propan-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoic acid
SMILESCC(C)c1ccc(C(CCC(=O)O)=C(F)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C20H28BFO4/c1-13(2)14-7-9-15(10-8-14)16(11-12-17(23)24)18(22)21-25-19(3,4)20(5,6)26-21/h7-10,13H,11-12H2,1-6H3,(H,23,24)
InChIKeyCCTPPMQDNSEQJM-UHFFFAOYSA-N
XLogP4.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-tert-butylphenyl)-5-chloro-1-fluoropent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112038
1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid
CID 171113950
1,1,1,5-tetrafluoro-4-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
CID 171112325
4,4,5,5-tetramethyl-2-[(Z)-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]-1,3,2-dioxaborolane
CID 102455495
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 171111325
1-[3-fluoro-2-(4-nitrophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid
CID 171113961
1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
CID 166515280
3-[3-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,4-dimethylpyrrol-1-yl]propanoic acid
CID 171113363
2-(1-fluoro-4-methoxy-2-thiophen-3-ylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113275
4-(4-propan-2-ylphenyl)sulfinylbutanoic acid
CID 61302941
(2E)-2-[(4-propan-2-ylphenyl)methylidene]pentanedioic acid
CID 94770615
5-amino-5-(4-propan-2-ylphenyl)pentanoic acid
CID 54908179

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(4-propan-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoic acid?
The IUPAC name of 5-fluoro-4-(4-propan-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoic acid (CID 171114615) is 5-fluoro-4-(4-propan-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoic acid.
What is the SMILES notation for 5-fluoro-4-(4-propan-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoic acid?
The canonical SMILES for 5-fluoro-4-(4-propan-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoic acid is CC(C)c1ccc(C(CCC(=O)O)=C(F)B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 5-fluoro-4-(4-propan-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoic acid?
The InChIKey is CCTPPMQDNSEQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BFO4/c1-13(2)14-7-9-15(10-8-14)16(11-12-17(23)24)18(22)21-25-19(3,4)20(5,6)26-21/h7-10,13H,11-12H2,1-6H3,(H,23,24).
What are the key properties of 5-fluoro-4-(4-propan-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoic acid?
5-fluoro-4-(4-propan-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoic acid has a molecular weight of 362.25 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(4-propan-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoic acid is sourced from PubChem (CID 171114615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).