4-(4-chloro-2-methylphenoxy)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]butanamide

C24H31BClNO5 — CID 142365809

IUPAC4-(4-chloro-2-methylphenoxy)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NOCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C24H31BClNO5/c1-17-15-20(26)12-13-21(17)29-14-6-7-22(28)27-30-16-18-8-10-19(11-9-18)25-31-23(2,3)24(4,5)32-25/h8-13,15H,6-7,14,16H2,1-5H3,(H,27,28)
InChIKeyQECJQBPLPZCMFJ-UHFFFAOYSA-N
MW459.78 g/mol
LogP4.35
Rot. Bonds9

About 4-(4-chloro-2-methylphenoxy)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]butanamide

4-(4-chloro-2-methylphenoxy)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]butanamide (PubChem CID 142365809) has the molecular formula C24H31BClNO5 and a molecular weight of 459.78 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]butanamide.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]butanamide
PubChem CID142365809
Molecular FormulaC24H31BClNO5
Molecular Weight459.78 g/mol
Exact Mass459.20
IUPAC Name4-(4-chloro-2-methylphenoxy)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NOCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C24H31BClNO5/c1-17-15-20(26)12-13-21(17)29-14-6-7-22(28)27-30-16-18-8-10-19(11-9-18)25-31-23(2,3)24(4,5)32-25/h8-13,15H,6-7,14,16H2,1-5H3,(H,27,28)
InChIKeyQECJQBPLPZCMFJ-UHFFFAOYSA-N
XLogP4.35
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.78
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]butanamide
CID 2094963
4-(2,4-dichlorophenoxy)-N-ethoxybutanamide
CID 52540404
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
4-(dimethylamino)-N-[7-oxo-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxyamino]heptyl]benzamide
CID 142365740
ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate
CID 4077817
7-(4-chloro-2-methylphenoxy)-N-hydroxyheptanamide
CID 39387148
3-(4-chloro-2-methylphenoxy)propanehydrazide
CID 63574293
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
CID 155887529
[2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 2517583
4-(4-chloro-2-methylphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 18074478
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine
CID 70958433

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]butanamide?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]butanamide (CID 142365809) is 4-(4-chloro-2-methylphenoxy)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]butanamide.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]butanamide?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]butanamide is Cc1cc(Cl)ccc1OCCCC(=O)NOCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]butanamide?
The InChIKey is QECJQBPLPZCMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BClNO5/c1-17-15-20(26)12-13-21(17)29-14-6-7-22(28)27-30-16-18-8-10-19(11-9-18)25-31-23(2,3)24(4,5)32-25/h8-13,15H,6-7,14,16H2,1-5H3,(H,27,28).
What are the key properties of 4-(4-chloro-2-methylphenoxy)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]butanamide?
4-(4-chloro-2-methylphenoxy)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]butanamide has a molecular weight of 459.78 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]butanamide is sourced from PubChem (CID 142365809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).