[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]boronic acid

C17H17BO5 — CID 162702389

IUPAC[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]boronic acid
SMILESC=CC(=O)OCCOc1ccc(-c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C17H17BO5/c1-2-17(19)23-12-11-22-16-9-5-14(6-10-16)13-3-7-15(8-4-13)18(20)21/h2-10,20-21H,1,11-12H2
InChIKeyAJLCWDUVYJNUGJ-UHFFFAOYSA-N
MW312.13 g/mol
LogP1.14
Rot. Bonds7

About [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]boronic acid

[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]boronic acid (PubChem CID 162702389) has the molecular formula C17H17BO5 and a molecular weight of 312.13 g/mol. Its IUPAC name is [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]boronic acid
PubChem CID162702389
Molecular FormulaC17H17BO5
Molecular Weight312.13 g/mol
Exact Mass312.12
IUPAC Name[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]boronic acid
SMILESC=CC(=O)OCCOc1ccc(-c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C17H17BO5/c1-2-17(19)23-12-11-22-16-9-5-14(6-10-16)13-3-7-15(8-4-13)18(20)21/h2-10,20-21H,1,11-12H2
InChIKeyAJLCWDUVYJNUGJ-UHFFFAOYSA-N
XLogP1.14
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methane;2-(4-phenylphenoxy)ethyl prop-2-enoate
CID 159356060
2-[4-(4-methoxyphenyl)phenoxy]ethyl prop-2-enoate
CID 59181081
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
2-[4-(4-carbonochloridoylphenyl)phenoxy]ethyl prop-2-enoate
CID 15789891
2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate
CID 139922179
2-(4-bromophenoxy)ethyl prop-2-enoate
CID 141115524
3-[4-(4-hydroxyphenyl)phenoxy]propyl prop-2-enoate
CID 144554090
2-[4-[4-(2-methylbutoxy)phenyl]phenoxy]ethyl prop-2-enoate
CID 20566726
2-[4-[[4-(4-cyanophenyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate
CID 59642173
[4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenyl]phenyl] 3-hydroxypropanoate
CID 168764522
[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonylphenyl]boronic acid
CID 159313804
2-[4-[7,9-bis(4-methoxyphenyl)-10-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenanthren-2-yl]phenoxy]ethyl prop-2-enoate
CID 118934477

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]boronic acid?
The IUPAC name of [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]boronic acid (CID 162702389) is [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]boronic acid.
What is the SMILES notation for [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]boronic acid?
The canonical SMILES for [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]boronic acid is C=CC(=O)OCCOc1ccc(-c2ccc(B(O)O)cc2)cc1.
What is the InChIKey of [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]boronic acid?
The InChIKey is AJLCWDUVYJNUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BO5/c1-2-17(19)23-12-11-22-16-9-5-14(6-10-16)13-3-7-15(8-4-13)18(20)21/h2-10,20-21H,1,11-12H2.
What are the key properties of [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]boronic acid?
[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]boronic acid has a molecular weight of 312.13 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]boronic acid is sourced from PubChem (CID 162702389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).