N-[2-chloro-4-(3,3-dimethylbut-1-ynyl)phenyl]-2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetamide

C28H23Cl2FN2O3 — CID 90695359

IUPACN-[2-chloro-4-(3,3-dimethylbut-1-ynyl)phenyl]-2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetamide
SMILES[C-]#[N+]c1cc(Cl)cc(Oc2c(C)ccc(OCC(=O)Nc3ccc(C#CC(C)(C)C)cc3Cl)c2F)c1
InChIInChI=1S/C28H23Cl2FN2O3/c1-17-6-9-24(26(31)27(17)36-21-14-19(29)13-20(15-21)32-5)35-16-25(34)33-23-8-7-18(12-22(23)30)10-11-28(2,3)4/h6-9,12-15H,16H2,1-4H3,(H,33,34)
InChIKeyGTYLQLXMOBZOAO-UHFFFAOYSA-N
MW525.41 g/mol
LogP8.20
Rot. Bonds6

About N-[2-chloro-4-(3,3-dimethylbut-1-ynyl)phenyl]-2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetamide

N-[2-chloro-4-(3,3-dimethylbut-1-ynyl)phenyl]-2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetamide (PubChem CID 90695359) has the molecular formula C28H23Cl2FN2O3 and a molecular weight of 525.41 g/mol. Its IUPAC name is N-[2-chloro-4-(3,3-dimethylbut-1-ynyl)phenyl]-2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetamide.

Molecular Properties

Compound NameN-[2-chloro-4-(3,3-dimethylbut-1-ynyl)phenyl]-2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetamide
PubChem CID90695359
Molecular FormulaC28H23Cl2FN2O3
Molecular Weight525.41 g/mol
Exact Mass524.11
IUPAC NameN-[2-chloro-4-(3,3-dimethylbut-1-ynyl)phenyl]-2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetamide
SMILES[C-]#[N+]c1cc(Cl)cc(Oc2c(C)ccc(OCC(=O)Nc3ccc(C#CC(C)(C)C)cc3Cl)c2F)c1
InChIInChI=1S/C28H23Cl2FN2O3/c1-17-6-9-24(26(31)27(17)36-21-14-19(29)13-20(15-21)32-5)35-16-25(34)33-23-8-7-18(12-22(23)30)10-11-28(2,3)4/h6-9,12-15H,16H2,1-4H3,(H,33,34)
InChIKeyGTYLQLXMOBZOAO-UHFFFAOYSA-N
XLogP8.20
TPSA51.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.41
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetate
CID 90869128
2-[2-(3-chloro-5-isocyanophenoxy)-4-(trifluoromethoxy)phenoxy]-N-(2-methyl-6-sulfamoyl-3-pyridinyl)acetamide
CID 140541101
2-(4-chloro-2-methylphenoxy)-N-(2,4-dichlorophenyl)acetamide
CID 923084
4-[3-chloro-4-[[2-[4-chloro-2-(3-fluoro-5-methylbenzoyl)phenoxy]acetyl]amino]phenyl]-2,2-dimethyl-N-morpholin-4-ylbut-3-ynamide
CID 58618197
2-[4-chloro-2-(3-chloro-5-isocyanobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 23596816
2-(4-chloro-2-methylphenoxy)-N-(2-chloro-4-methylphenyl)acetamide
CID 7926730
N-(2-chloro-4-fluorophenyl)-2-(2-methoxy-4-methylphenoxy)acetamide
CID 18165666
N-(2-chloro-4-methylphenyl)-2-(4-cyano-2-methoxyphenoxy)acetamide
CID 7252194
2-(4-tert-butylphenoxy)-N-(2,4-dichlorophenyl)acetamide
CID 3380157
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(2,5-dimethylphenoxy)acetamide
CID 8909162
2-[4-bromo-3-(3-cyano-5-methoxyphenoxy)-2-fluorophenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 24967452
N-(2-chloro-4-methoxyphenyl)-2-(2-methoxyphenoxy)acetamide
CID 110777937

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(3,3-dimethylbut-1-ynyl)phenyl]-2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetamide?
The IUPAC name of N-[2-chloro-4-(3,3-dimethylbut-1-ynyl)phenyl]-2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetamide (CID 90695359) is N-[2-chloro-4-(3,3-dimethylbut-1-ynyl)phenyl]-2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetamide.
What is the SMILES notation for N-[2-chloro-4-(3,3-dimethylbut-1-ynyl)phenyl]-2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetamide?
The canonical SMILES for N-[2-chloro-4-(3,3-dimethylbut-1-ynyl)phenyl]-2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetamide is [C-]#[N+]c1cc(Cl)cc(Oc2c(C)ccc(OCC(=O)Nc3ccc(C#CC(C)(C)C)cc3Cl)c2F)c1.
What is the InChIKey of N-[2-chloro-4-(3,3-dimethylbut-1-ynyl)phenyl]-2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetamide?
The InChIKey is GTYLQLXMOBZOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2FN2O3/c1-17-6-9-24(26(31)27(17)36-21-14-19(29)13-20(15-21)32-5)35-16-25(34)33-23-8-7-18(12-22(23)30)10-11-28(2,3)4/h6-9,12-15H,16H2,1-4H3,(H,33,34).
What are the key properties of N-[2-chloro-4-(3,3-dimethylbut-1-ynyl)phenyl]-2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetamide?
N-[2-chloro-4-(3,3-dimethylbut-1-ynyl)phenyl]-2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetamide has a molecular weight of 525.41 g/mol, XLogP of 8.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(3,3-dimethylbut-1-ynyl)phenyl]-2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetamide is sourced from PubChem (CID 90695359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).