4-methoxy-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C28H32BNO5 — CID 171836504

IUPAC4-methoxy-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(COCc3ccccc3)cc2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C28H32BNO5/c1-27(2)28(3,4)35-29(34-27)24-17-22(13-16-25(24)32-5)26(31)30-23-14-11-21(12-15-23)19-33-18-20-9-7-6-8-10-20/h6-17H,18-19H2,1-5H3,(H,30,31)
InChIKeyUHQCKILITBXLSH-UHFFFAOYSA-N
MW473.38 g/mol
LogP4.96
Rot. Bonds8

About 4-methoxy-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

4-methoxy-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 171836504) has the molecular formula C28H32BNO5 and a molecular weight of 473.38 g/mol. Its IUPAC name is 4-methoxy-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound Name4-methoxy-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID171836504
Molecular FormulaC28H32BNO5
Molecular Weight473.38 g/mol
Exact Mass473.24
IUPAC Name4-methoxy-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(COCc3ccccc3)cc2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C28H32BNO5/c1-27(2)28(3,4)35-29(34-27)24-17-22(13-16-25(24)32-5)26(31)30-23-14-11-21(12-15-23)19-33-18-20-9-7-6-8-10-20/h6-17H,18-19H2,1-5H3,(H,30,31)
InChIKeyUHQCKILITBXLSH-UHFFFAOYSA-N
XLogP4.96
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176561369
3-methoxy-N-phenyl-4-phenylmethoxybenzamide
CID 5161412
N-(4-benzoylphenyl)-3-methoxy-4-phenylmethoxybenzamide
CID 139779423
4-methoxy-3-phenylmethoxy-N-[4-(prop-2-ynylcarbamoyl)phenyl]benzamide
CID 122188015
N-[4-[benzyl(methyl)amino]phenyl]-3,4-dimethoxybenzamide
CID 112982300
N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689
N-[4-(N-ethylanilino)phenyl]-3,4-dimethoxybenzamide
CID 112986552
3-bromo-4-methoxy-N-[4-[(2-phenylacetyl)amino]phenyl]benzamide
CID 2236980
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-4-phenylmethoxybenzamide
CID 8702201
(E)-3-(dimethylamino)-1-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one
CID 171853439
3,5-dimethoxy-4-phenylmethoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 139779676
2-amino-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid
CID 175221640

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of 4-methoxy-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 171836504) is 4-methoxy-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for 4-methoxy-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for 4-methoxy-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is COc1ccc(C(=O)Nc2ccc(COCc3ccccc3)cc2)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-methoxy-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is UHQCKILITBXLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BNO5/c1-27(2)28(3,4)35-29(34-27)24-17-22(13-16-25(24)32-5)26(31)30-23-14-11-21(12-15-23)19-33-18-20-9-7-6-8-10-20/h6-17H,18-19H2,1-5H3,(H,30,31).
What are the key properties of 4-methoxy-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
4-methoxy-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 473.38 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 171836504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).