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

C20H20BNO4 — CID 10569782

IUPAC[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C20H20BNO4/c1-25-19-11-7-17(8-12-19)22(18-9-13-20(26-2)14-10-18)16-5-3-15(4-6-16)21(23)24/h3-14,23-24H,1-2H3
InChIKeyHDVVFJKYLNSKOG-UHFFFAOYSA-N
MW349.20 g/mol
LogP2.85
Rot. Bonds6

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

[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid (PubChem CID 10569782) has the molecular formula C20H20BNO4 and a molecular weight of 349.20 g/mol. Its IUPAC name is [4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid
PubChem CID10569782
Molecular FormulaC20H20BNO4
Molecular Weight349.20 g/mol
Exact Mass349.15
IUPAC Name[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C20H20BNO4/c1-25-19-11-7-17(8-12-19)22(18-9-13-20(26-2)14-10-18)16-5-3-15(4-6-16)21(23)24/h3-14,23-24H,1-2H3
InChIKeyHDVVFJKYLNSKOG-UHFFFAOYSA-N
XLogP2.85
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid?
The IUPAC name of [4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid (CID 10569782) is [4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid.
What is the SMILES notation for [4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid?
The canonical SMILES for [4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid is COc1ccc(N(c2ccc(OC)cc2)c2ccc(B(O)O)cc2)cc1.
What is the InChIKey of [4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid?
The InChIKey is HDVVFJKYLNSKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BNO4/c1-25-19-11-7-17(8-12-19)22(18-9-13-20(26-2)14-10-18)16-5-3-15(4-6-16)21(23)24/h3-14,23-24H,1-2H3.
What are the key properties of [4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid?
[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid has a molecular weight of 349.20 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]boronic acid is sourced from PubChem (CID 10569782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).