[3-(3-borono-6-methoxy-2-phenylmethoxyphenyl)-4-methoxy-2-phenylmethoxyphenyl]boronic acid

C28H28B2O8 — CID 132839010

IUPAC[3-(3-borono-6-methoxy-2-phenylmethoxyphenyl)-4-methoxy-2-phenylmethoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(OCc2ccccc2)c1-c1c(OC)ccc(B(O)O)c1OCc1ccccc1
InChIInChI=1S/C28H28B2O8/c1-35-23-15-13-21(29(31)32)27(37-17-19-9-5-3-6-10-19)25(23)26-24(36-2)16-14-22(30(33)34)28(26)38-18-20-11-7-4-8-12-20/h3-16,31-34H,17-18H2,1-2H3
InChIKeyJWOJRGYQDZQEHC-UHFFFAOYSA-N
MW514.15 g/mol
LogP1.89
Rot. Bonds11

About [3-(3-borono-6-methoxy-2-phenylmethoxyphenyl)-4-methoxy-2-phenylmethoxyphenyl]boronic acid

[3-(3-borono-6-methoxy-2-phenylmethoxyphenyl)-4-methoxy-2-phenylmethoxyphenyl]boronic acid (PubChem CID 132839010) has the molecular formula C28H28B2O8 and a molecular weight of 514.15 g/mol. Its IUPAC name is [3-(3-borono-6-methoxy-2-phenylmethoxyphenyl)-4-methoxy-2-phenylmethoxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-(3-borono-6-methoxy-2-phenylmethoxyphenyl)-4-methoxy-2-phenylmethoxyphenyl]boronic acid
PubChem CID132839010
Molecular FormulaC28H28B2O8
Molecular Weight514.15 g/mol
Exact Mass514.20
IUPAC Name[3-(3-borono-6-methoxy-2-phenylmethoxyphenyl)-4-methoxy-2-phenylmethoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(OCc2ccccc2)c1-c1c(OC)ccc(B(O)O)c1OCc1ccccc1
InChIInChI=1S/C28H28B2O8/c1-35-23-15-13-21(29(31)32)27(37-17-19-9-5-3-6-10-19)25(23)26-24(36-2)16-14-22(30(33)34)28(26)38-18-20-11-7-4-8-12-20/h3-16,31-34H,17-18H2,1-2H3
InChIKeyJWOJRGYQDZQEHC-UHFFFAOYSA-N
XLogP1.89
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.15
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-5-phenylmethoxyphenyl)boronic acid
CID 75537210
2,5,8-trimethoxy-1-phenylmethoxynaphthalene
CID 132576199
(5-methoxy-7-methyl-4-phenylmethoxynaphthalen-1-yl)boronic acid
CID 11088545
(5-fluoro-3-methoxy-2-phenylmethoxyphenyl)boronic acid
CID 164896021
(1-phenylmethoxynaphthalen-2-yl)boronic acid
CID 10755032
(3,5-dimethoxy-4-phenylmethoxyphenoxy)boronic acid
CID 22933086
7-methoxy-8-(2-methoxy-7-phenylmethoxynaphthalen-1-yl)naphthalen-2-ol
CID 15626894
4-methoxy-2-methyl-3-phenylmethoxybenzoic acid
CID 141015234
4,5-dimethoxy-6-phenylmethoxynaphthalen-1-ol
CID 13468257
2-methoxy-1-(2-methoxynaphthalen-1-yl)-3-phenylmethoxynaphthalene
CID 172829442
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
(3-methoxy-5-phenylmethoxyphenyl)boronic acid
CID 102594232

Frequently Asked Questions

What is the IUPAC name of [3-(3-borono-6-methoxy-2-phenylmethoxyphenyl)-4-methoxy-2-phenylmethoxyphenyl]boronic acid?
The IUPAC name of [3-(3-borono-6-methoxy-2-phenylmethoxyphenyl)-4-methoxy-2-phenylmethoxyphenyl]boronic acid (CID 132839010) is [3-(3-borono-6-methoxy-2-phenylmethoxyphenyl)-4-methoxy-2-phenylmethoxyphenyl]boronic acid.
What is the SMILES notation for [3-(3-borono-6-methoxy-2-phenylmethoxyphenyl)-4-methoxy-2-phenylmethoxyphenyl]boronic acid?
The canonical SMILES for [3-(3-borono-6-methoxy-2-phenylmethoxyphenyl)-4-methoxy-2-phenylmethoxyphenyl]boronic acid is COc1ccc(B(O)O)c(OCc2ccccc2)c1-c1c(OC)ccc(B(O)O)c1OCc1ccccc1.
What is the InChIKey of [3-(3-borono-6-methoxy-2-phenylmethoxyphenyl)-4-methoxy-2-phenylmethoxyphenyl]boronic acid?
The InChIKey is JWOJRGYQDZQEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28B2O8/c1-35-23-15-13-21(29(31)32)27(37-17-19-9-5-3-6-10-19)25(23)26-24(36-2)16-14-22(30(33)34)28(26)38-18-20-11-7-4-8-12-20/h3-16,31-34H,17-18H2,1-2H3.
What are the key properties of [3-(3-borono-6-methoxy-2-phenylmethoxyphenyl)-4-methoxy-2-phenylmethoxyphenyl]boronic acid?
[3-(3-borono-6-methoxy-2-phenylmethoxyphenyl)-4-methoxy-2-phenylmethoxyphenyl]boronic acid has a molecular weight of 514.15 g/mol, XLogP of 1.89, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-borono-6-methoxy-2-phenylmethoxyphenyl)-4-methoxy-2-phenylmethoxyphenyl]boronic acid is sourced from PubChem (CID 132839010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).