2-[2-[[3,5-dichloro-4-(2,2-dimethylpropoxy)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide

C22H26Cl2N2O4 — CID 173157091

IUPAC2-[2-[[3,5-dichloro-4-(2,2-dimethylpropoxy)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)C(=NOC)c1ccccc1COc1cc(Cl)c(OCC(C)(C)C)c(Cl)c1
InChIInChI=1S/C22H26Cl2N2O4/c1-22(2,3)13-30-20-17(23)10-15(11-18(20)24)29-12-14-8-6-7-9-16(14)19(26-28-5)21(27)25-4/h6-11H,12-13H2,1-5H3,(H,25,27)
InChIKeyOJFCBGGOCQHHMJ-UHFFFAOYSA-N
MW453.37 g/mol
LogP5.09
Rot. Bonds8

About 2-[2-[[3,5-dichloro-4-(2,2-dimethylpropoxy)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide

2-[2-[[3,5-dichloro-4-(2,2-dimethylpropoxy)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 173157091) has the molecular formula C22H26Cl2N2O4 and a molecular weight of 453.37 g/mol. Its IUPAC name is 2-[2-[[3,5-dichloro-4-(2,2-dimethylpropoxy)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[[3,5-dichloro-4-(2,2-dimethylpropoxy)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
PubChem CID173157091
Molecular FormulaC22H26Cl2N2O4
Molecular Weight453.37 g/mol
Exact Mass452.13
IUPAC Name2-[2-[[3,5-dichloro-4-(2,2-dimethylpropoxy)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)C(=NOC)c1ccccc1COc1cc(Cl)c(OCC(C)(C)C)c(Cl)c1
InChIInChI=1S/C22H26Cl2N2O4/c1-22(2,3)13-30-20-17(23)10-15(11-18(20)24)29-12-14-8-6-7-9-16(14)19(26-28-5)21(27)25-4/h6-11H,12-13H2,1-5H3,(H,25,27)
InChIKeyOJFCBGGOCQHHMJ-UHFFFAOYSA-N
XLogP5.09
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.37
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[2-[(3,5-dichloro-4-methoxyphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87773755
(2E)-2-[2-[[3,5-dichloro-4-[2-(2-ethoxyethoxy)ethoxy]phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87774025
2-[2-[(3-chloro-5-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 142647261
(2Z)-2-[2-[(4-chloro-3-ethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 22419059
2-[2-[(4-chloronaphthalen-1-yl)oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 54211615
(2E)-2-methoxyimino-N-methyl-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]acetamide
CID 22847652
(2Z)-2-methoxyimino-N-methyl-2-[2-[(4-propan-2-yloxyphenoxy)methyl]phenyl]acetamide
CID 22419100
(2E)-2-[2-[[3-chloro-5-(1-hydroxy-1-phenylethyl)-2-pyridinyl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 59971089
2-[2-[[3,5-dichloro-4-(cyclopropylmethoxy)phenoxy]methyl]phenyl]-2-methoxyiminoacetic acid
CID 91040427
2-[2-[(3,5-dichloro-4-hexoxyphenoxy)methyl]phenyl]-2-methoxyiminoacetic acid
CID 91521728
(2E)-2-methoxyimino-N-methyl-2-[2-(pyrimidin-2-yloxymethyl)phenyl]acetamide
CID 19429899
(2E)-2-methoxyimino-N-methyl-2-[2-[(4-prop-2-ynoxyphenoxy)methyl]phenyl]acetamide
CID 22419093

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3,5-dichloro-4-(2,2-dimethylpropoxy)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of 2-[2-[[3,5-dichloro-4-(2,2-dimethylpropoxy)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide (CID 173157091) is 2-[2-[[3,5-dichloro-4-(2,2-dimethylpropoxy)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for 2-[2-[[3,5-dichloro-4-(2,2-dimethylpropoxy)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for 2-[2-[[3,5-dichloro-4-(2,2-dimethylpropoxy)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide is CNC(=O)C(=NOC)c1ccccc1COc1cc(Cl)c(OCC(C)(C)C)c(Cl)c1.
What is the InChIKey of 2-[2-[[3,5-dichloro-4-(2,2-dimethylpropoxy)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is OJFCBGGOCQHHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O4/c1-22(2,3)13-30-20-17(23)10-15(11-18(20)24)29-12-14-8-6-7-9-16(14)19(26-28-5)21(27)25-4/h6-11H,12-13H2,1-5H3,(H,25,27).
What are the key properties of 2-[2-[[3,5-dichloro-4-(2,2-dimethylpropoxy)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide?
2-[2-[[3,5-dichloro-4-(2,2-dimethylpropoxy)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 453.37 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3,5-dichloro-4-(2,2-dimethylpropoxy)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 173157091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).