N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)acetamide

C26H25Cl2NO5S — CID 18817881

IUPACN-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)acetamide
SMILESCOc1ccccc1OCC(=O)N(Cc1ccc(-c2ccc(Cl)cc2Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C26H25Cl2NO5S/c1-33-24-4-2-3-5-25(24)34-16-26(30)29(21-12-13-35(31,32)17-21)15-18-6-8-19(9-7-18)22-11-10-20(27)14-23(22)28/h2-11,14,21H,12-13,15-17H2,1H3
InChIKeyUKTHDEDJTLACHB-UHFFFAOYSA-N
MW534.46 g/mol
LogP5.26
Rot. Bonds8

About N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)acetamide

N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)acetamide (PubChem CID 18817881) has the molecular formula C26H25Cl2NO5S and a molecular weight of 534.46 g/mol. Its IUPAC name is N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)acetamide
PubChem CID18817881
Molecular FormulaC26H25Cl2NO5S
Molecular Weight534.46 g/mol
Exact Mass533.08
IUPAC NameN-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)acetamide
SMILESCOc1ccccc1OCC(=O)N(Cc1ccc(-c2ccc(Cl)cc2Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C26H25Cl2NO5S/c1-33-24-4-2-3-5-25(24)34-16-26(30)29(21-12-13-35(31,32)17-21)15-18-6-8-19(9-7-18)22-11-10-20(27)14-23(22)28/h2-11,14,21H,12-13,15-17H2,1H3
InChIKeyUKTHDEDJTLACHB-UHFFFAOYSA-N
XLogP5.26
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.46
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)acetamide
CID 18817890
N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxyphenoxy)acetamide
CID 7079618
2-(2-chlorophenoxy)-N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 18818114
N-benzyl-2-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7493477
2-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41080888
2-(2-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 35128910
N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide
CID 3348138
N-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 23605413
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methoxybenzamide
CID 7509784
2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7259860
2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 40871698
2-(4-chloro-3-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41079183

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)acetamide?
The IUPAC name of N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)acetamide (CID 18817881) is N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)acetamide?
The canonical SMILES for N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)acetamide is COc1ccccc1OCC(=O)N(Cc1ccc(-c2ccc(Cl)cc2Cl)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)acetamide?
The InChIKey is UKTHDEDJTLACHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2NO5S/c1-33-24-4-2-3-5-25(24)34-16-26(30)29(21-12-13-35(31,32)17-21)15-18-6-8-19(9-7-18)22-11-10-20(27)14-23(22)28/h2-11,14,21H,12-13,15-17H2,1H3.
What are the key properties of N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)acetamide?
N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)acetamide has a molecular weight of 534.46 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)acetamide is sourced from PubChem (CID 18817881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).