[4-[[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid;ethane

C38H41BO10 — CID 144925495

IUPAC[4-[[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid;ethane
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCc4ccc(B(O)O)cc4)cc3)c(C)c2C)cc1.CC
InChIInChI=1S/C36H35BO10.C2H6/c1-4-34(38)44-22-6-5-21-43-30-15-9-27(10-16-30)35(39)46-32-19-20-33(25(3)24(32)2)47-36(40)28-11-17-31(18-12-28)45-23-26-7-13-29(14-8-26)37(41)42;1-2/h4,7-20,41-42H,1,5-6,21-23H2,2-3H3;1-2H3
InChIKeyPCYXTGAGQWZNSC-UHFFFAOYSA-N
MW668.55 g/mol
LogP5.92
Rot. Bonds15

About [4-[[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid;ethane

[4-[[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid;ethane (PubChem CID 144925495) has the molecular formula C38H41BO10 and a molecular weight of 668.55 g/mol. Its IUPAC name is [4-[[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid;ethane.

Molecular Properties

Compound Name[4-[[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid;ethane
PubChem CID144925495
Molecular FormulaC38H41BO10
Molecular Weight668.55 g/mol
Exact Mass668.28
IUPAC Name[4-[[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid;ethane
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCc4ccc(B(O)O)cc4)cc3)c(C)c2C)cc1.CC
InChIInChI=1S/C36H35BO10.C2H6/c1-4-34(38)44-22-6-5-21-43-30-15-9-27(10-16-30)35(39)46-32-19-20-33(25(3)24(32)2)47-36(40)28-11-17-31(18-12-28)45-23-26-7-13-29(14-8-26)37(41)42;1-2/h4,7-20,41-42H,1,5-6,21-23H2,2-3H3;1-2H3
InChIKeyPCYXTGAGQWZNSC-UHFFFAOYSA-N
XLogP5.92
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.55
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylbenzoyl]oxyphenyl]boronic acid
CID 140945661
[4-[[4-[2,3-dimethyl-4-(4-octoxybenzoyl)oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid
CID 140912356
[4-[[4-[(2E,4Z)-4,5-dimethyl-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-3-yl]oxycarbonylphenoxy]methyl]phenyl]boronic acid;ethane
CID 144989919
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-hexoxybenzoate
CID 59386488
[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59386505
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hexoxybenzoate
CID 59386494
hexane;[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hydroxybenzoate
CID 159606520
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 158987086
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 144596343
[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 142223934

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid;ethane?
The IUPAC name of [4-[[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid;ethane (CID 144925495) is [4-[[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid;ethane.
What is the SMILES notation for [4-[[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid;ethane?
The canonical SMILES for [4-[[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid;ethane is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCc4ccc(B(O)O)cc4)cc3)c(C)c2C)cc1.CC.
What is the InChIKey of [4-[[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid;ethane?
The InChIKey is PCYXTGAGQWZNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35BO10.C2H6/c1-4-34(38)44-22-6-5-21-43-30-15-9-27(10-16-30)35(39)46-32-19-20-33(25(3)24(32)2)47-36(40)28-11-17-31(18-12-28)45-23-26-7-13-29(14-8-26)37(41)42;1-2/h4,7-20,41-42H,1,5-6,21-23H2,2-3H3;1-2H3.
What are the key properties of [4-[[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid;ethane?
[4-[[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid;ethane has a molecular weight of 668.55 g/mol, XLogP of 5.92, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid;ethane is sourced from PubChem (CID 144925495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).