4-[6-(4-chlorophenoxy)hexoxy]-N-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)benzamide

C31H36ClNO4 — CID 10530025

IUPAC4-[6-(4-chlorophenoxy)hexoxy]-N-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)benzamide
SMILESCc1cc(C)c(NC(=O)c2ccc(OCCCCCCOc3ccc(Cl)cc3)cc2)c2c1CC(C)(C)O2
InChIInChI=1S/C31H36ClNO4/c1-21-19-22(2)28(29-27(21)20-31(3,4)37-29)33-30(34)23-9-13-25(14-10-23)35-17-7-5-6-8-18-36-26-15-11-24(32)12-16-26/h9-16,19H,5-8,17-18,20H2,1-4H3,(H,33,34)
InChIKeyDTWOCKYJSMUFFN-UHFFFAOYSA-N
MW522.09 g/mol
LogP7.94
Rot. Bonds11

About 4-[6-(4-chlorophenoxy)hexoxy]-N-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)benzamide

4-[6-(4-chlorophenoxy)hexoxy]-N-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)benzamide (PubChem CID 10530025) has the molecular formula C31H36ClNO4 and a molecular weight of 522.09 g/mol. Its IUPAC name is 4-[6-(4-chlorophenoxy)hexoxy]-N-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)benzamide.

Molecular Properties

Compound Name4-[6-(4-chlorophenoxy)hexoxy]-N-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)benzamide
PubChem CID10530025
Molecular FormulaC31H36ClNO4
Molecular Weight522.09 g/mol
Exact Mass521.23
IUPAC Name4-[6-(4-chlorophenoxy)hexoxy]-N-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)benzamide
SMILESCc1cc(C)c(NC(=O)c2ccc(OCCCCCCOc3ccc(Cl)cc3)cc2)c2c1CC(C)(C)O2
InChIInChI=1S/C31H36ClNO4/c1-21-19-22(2)28(29-27(21)20-31(3,4)37-29)33-30(34)23-9-13-25(14-10-23)35-17-7-5-6-8-18-36-26-15-11-24(32)12-16-26/h9-16,19H,5-8,17-18,20H2,1-4H3,(H,33,34)
InChIKeyDTWOCKYJSMUFFN-UHFFFAOYSA-N
XLogP7.94
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.09
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-pentoxy-N-(2,4,6-trimethylphenyl)benzamide
CID 4935004
4-chloro-N-[3-[(4-chlorobenzoyl)amino]-2,4,6-trimethylphenyl]benzamide
CID 1268889
N-(3,5-dichlorophenyl)-4-heptoxybenzamide
CID 4950610
N-(3,5-dichlorophenyl)-4-hexoxybenzamide
CID 4933557
ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate
CID 21319306
N-(3-chloro-4-fluorophenyl)-4-heptoxybenzamide
CID 4950672
4-[4-[(4-chlorophenyl)carbamoyl]phenoxy]butanoic acid
CID 20984298
N-(5-chloro-2-methylphenyl)-4-(2-ethoxyethoxy)benzamide
CID 17112665
N-(3,4-dichlorophenyl)-4-hexoxybenzamide
CID 4933556
4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4951178
N-(3-chlorophenyl)-4-pentoxybenzamide
CID 4934948
N'-[2-(4-chloro-2-methylphenoxy)acetyl]-4-hexoxybenzohydrazide
CID 4930734

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-chlorophenoxy)hexoxy]-N-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)benzamide?
The IUPAC name of 4-[6-(4-chlorophenoxy)hexoxy]-N-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)benzamide (CID 10530025) is 4-[6-(4-chlorophenoxy)hexoxy]-N-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)benzamide.
What is the SMILES notation for 4-[6-(4-chlorophenoxy)hexoxy]-N-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)benzamide?
The canonical SMILES for 4-[6-(4-chlorophenoxy)hexoxy]-N-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)benzamide is Cc1cc(C)c(NC(=O)c2ccc(OCCCCCCOc3ccc(Cl)cc3)cc2)c2c1CC(C)(C)O2.
What is the InChIKey of 4-[6-(4-chlorophenoxy)hexoxy]-N-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)benzamide?
The InChIKey is DTWOCKYJSMUFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClNO4/c1-21-19-22(2)28(29-27(21)20-31(3,4)37-29)33-30(34)23-9-13-25(14-10-23)35-17-7-5-6-8-18-36-26-15-11-24(32)12-16-26/h9-16,19H,5-8,17-18,20H2,1-4H3,(H,33,34).
What are the key properties of 4-[6-(4-chlorophenoxy)hexoxy]-N-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)benzamide?
4-[6-(4-chlorophenoxy)hexoxy]-N-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)benzamide has a molecular weight of 522.09 g/mol, XLogP of 7.94, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-chlorophenoxy)hexoxy]-N-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)benzamide is sourced from PubChem (CID 10530025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).