4-chloro-2-(4-hydroxybutoxy)-N-[(2-methoxy-6-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C26H35BClNO6 — CID 90943890

IUPAC4-chloro-2-(4-hydroxybutoxy)-N-[(2-methoxy-6-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCOc1cccc(C)c1CNC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)cc1OCCCCO
InChIInChI=1S/C26H35BClNO6/c1-17-10-9-11-22(32-6)19(17)16-29-24(31)18-14-20(27-34-25(2,3)26(4,5)35-27)21(28)15-23(18)33-13-8-7-12-30/h9-11,14-15,30H,7-8,12-13,16H2,1-6H3,(H,29,31)
InChIKeyKMDMJOGYOVUIII-UHFFFAOYSA-N
MW503.83 g/mol
LogP4.04
Rot. Bonds10

About 4-chloro-2-(4-hydroxybutoxy)-N-[(2-methoxy-6-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

4-chloro-2-(4-hydroxybutoxy)-N-[(2-methoxy-6-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 90943890) has the molecular formula C26H35BClNO6 and a molecular weight of 503.83 g/mol. Its IUPAC name is 4-chloro-2-(4-hydroxybutoxy)-N-[(2-methoxy-6-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound Name4-chloro-2-(4-hydroxybutoxy)-N-[(2-methoxy-6-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID90943890
Molecular FormulaC26H35BClNO6
Molecular Weight503.83 g/mol
Exact Mass503.22
IUPAC Name4-chloro-2-(4-hydroxybutoxy)-N-[(2-methoxy-6-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCOc1cccc(C)c1CNC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)cc1OCCCCO
InChIInChI=1S/C26H35BClNO6/c1-17-10-9-11-22(32-6)19(17)16-29-24(31)18-14-20(27-34-25(2,3)26(4,5)35-27)21(28)15-23(18)33-13-8-7-12-30/h9-11,14-15,30H,7-8,12-13,16H2,1-6H3,(H,29,31)
InChIKeyKMDMJOGYOVUIII-UHFFFAOYSA-N
XLogP4.04
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.83
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-chloro-2-(4-hydroxybutoxy)-N-[(2-methoxy-6-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-hydroxybutoxy)-N-[(2-methoxy-6-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of 4-chloro-2-(4-hydroxybutoxy)-N-[(2-methoxy-6-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 90943890) is 4-chloro-2-(4-hydroxybutoxy)-N-[(2-methoxy-6-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for 4-chloro-2-(4-hydroxybutoxy)-N-[(2-methoxy-6-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for 4-chloro-2-(4-hydroxybutoxy)-N-[(2-methoxy-6-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is COc1cccc(C)c1CNC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)cc1OCCCCO.
What is the InChIKey of 4-chloro-2-(4-hydroxybutoxy)-N-[(2-methoxy-6-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is KMDMJOGYOVUIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BClNO6/c1-17-10-9-11-22(32-6)19(17)16-29-24(31)18-14-20(27-34-25(2,3)26(4,5)35-27)21(28)15-23(18)33-13-8-7-12-30/h9-11,14-15,30H,7-8,12-13,16H2,1-6H3,(H,29,31).
What are the key properties of 4-chloro-2-(4-hydroxybutoxy)-N-[(2-methoxy-6-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
4-chloro-2-(4-hydroxybutoxy)-N-[(2-methoxy-6-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 503.83 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-hydroxybutoxy)-N-[(2-methoxy-6-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 90943890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).