[2-methoxy-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid

C21H22BNO5 — CID 155291708

IUPAC[2-methoxy-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(B(O)O)c(OC)c2)cc1
InChIInChI=1S/C21H22BNO5/c1-26-18-9-4-15(5-10-18)23(16-6-11-19(27-2)12-7-16)17-8-13-20(22(24)25)21(14-17)28-3/h4-14,24-25H,1-3H3
InChIKeyRQXPXKZGEDTYIZ-UHFFFAOYSA-N
MW379.22 g/mol
LogP2.86
Rot. Bonds7

About [2-methoxy-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid

[2-methoxy-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid (PubChem CID 155291708) has the molecular formula C21H22BNO5 and a molecular weight of 379.22 g/mol. Its IUPAC name is [2-methoxy-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid.

Molecular Properties

Compound Name[2-methoxy-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid
PubChem CID155291708
Molecular FormulaC21H22BNO5
Molecular Weight379.22 g/mol
Exact Mass379.16
IUPAC Name[2-methoxy-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(B(O)O)c(OC)c2)cc1
InChIInChI=1S/C21H22BNO5/c1-26-18-9-4-15(5-10-18)23(16-6-11-19(27-2)12-7-16)17-8-13-20(22(24)25)21(14-17)28-3/h4-14,24-25H,1-3H3
InChIKeyRQXPXKZGEDTYIZ-UHFFFAOYSA-N
XLogP2.86
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-N,1-N,4-N,4-N-tetrakis(4-methoxyphenyl)benzene-1,4-diamine
CID 18996647
[2-methoxy-4-(methoxymethoxy)phenyl]boronic acid
CID 10889201
1-N,4-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 132507926
4-N,4-N-bis(4-methoxyphenyl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 70476118
4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)-N-(4-methoxyphenyl)anilino]benzenesulfonic acid
CID 146021321
N-(4-methoxyphenyl)-N-phenylnaphthalen-2-amine
CID 15905236
2-N,2-N,7-N,7-N-tetrakis(4-methoxyphenyl)-9H-fluoren-9-ylium-2,7-diamine
CID 101171493
2-N,2-N,7-N,7-N-tetrakis(4-methoxyphenyl)-9H-fluorene-2,7-diamine
CID 161479065
N-[4-[4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 130397287
1-N,1-N,4-N,4-N-tetrakis(3-methoxyphenyl)benzene-1,4-diamine
CID 22900292
4-N,4-N-bis(4-methoxyphenyl)benzene-1,4-diamine;ethane
CID 145450258
2-methoxy-N,N-bis(4-methoxyphenyl)aniline
CID 54235747

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid?
The IUPAC name of [2-methoxy-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid (CID 155291708) is [2-methoxy-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid.
What is the SMILES notation for [2-methoxy-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid?
The canonical SMILES for [2-methoxy-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid is COc1ccc(N(c2ccc(OC)cc2)c2ccc(B(O)O)c(OC)c2)cc1.
What is the InChIKey of [2-methoxy-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid?
The InChIKey is RQXPXKZGEDTYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BNO5/c1-26-18-9-4-15(5-10-18)23(16-6-11-19(27-2)12-7-16)17-8-13-20(22(24)25)21(14-17)28-3/h4-14,24-25H,1-3H3.
What are the key properties of [2-methoxy-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid?
[2-methoxy-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid has a molecular weight of 379.22 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid is sourced from PubChem (CID 155291708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).