2-[2-[(3,5-dichloro-4-hexoxyphenoxy)methyl]phenyl]-2-methoxyiminoacetic acid

C22H25Cl2NO5 — CID 91521728

IUPAC2-[2-[(3,5-dichloro-4-hexoxyphenoxy)methyl]phenyl]-2-methoxyiminoacetic acid
SMILESCCCCCCOc1c(Cl)cc(OCc2ccccc2C(=NOC)C(=O)O)cc1Cl
InChIInChI=1S/C22H25Cl2NO5/c1-3-4-5-8-11-29-21-18(23)12-16(13-19(21)24)30-14-15-9-6-7-10-17(15)20(22(26)27)25-28-2/h6-7,9-10,12-13H,3-5,8,11,14H2,1-2H3,(H,26,27)
InChIKeyWBSGPLVKHKZASN-UHFFFAOYSA-N
MW454.35 g/mol
LogP5.97
Rot. Bonds12

About 2-[2-[(3,5-dichloro-4-hexoxyphenoxy)methyl]phenyl]-2-methoxyiminoacetic acid

2-[2-[(3,5-dichloro-4-hexoxyphenoxy)methyl]phenyl]-2-methoxyiminoacetic acid (PubChem CID 91521728) has the molecular formula C22H25Cl2NO5 and a molecular weight of 454.35 g/mol. Its IUPAC name is 2-[2-[(3,5-dichloro-4-hexoxyphenoxy)methyl]phenyl]-2-methoxyiminoacetic acid.

Molecular Properties

Compound Name2-[2-[(3,5-dichloro-4-hexoxyphenoxy)methyl]phenyl]-2-methoxyiminoacetic acid
PubChem CID91521728
Molecular FormulaC22H25Cl2NO5
Molecular Weight454.35 g/mol
Exact Mass453.11
IUPAC Name2-[2-[(3,5-dichloro-4-hexoxyphenoxy)methyl]phenyl]-2-methoxyiminoacetic acid
SMILESCCCCCCOc1c(Cl)cc(OCc2ccccc2C(=NOC)C(=O)O)cc1Cl
InChIInChI=1S/C22H25Cl2NO5/c1-3-4-5-8-11-29-21-18(23)12-16(13-19(21)24)30-14-15-9-6-7-10-17(15)20(22(26)27)25-28-2/h6-7,9-10,12-13H,3-5,8,11,14H2,1-2H3,(H,26,27)
InChIKeyWBSGPLVKHKZASN-UHFFFAOYSA-N
XLogP5.97
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.35
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,5-dichloro-4-hexoxyphenoxy)methyl]phenyl]-2-methoxyiminoacetic acid?
The IUPAC name of 2-[2-[(3,5-dichloro-4-hexoxyphenoxy)methyl]phenyl]-2-methoxyiminoacetic acid (CID 91521728) is 2-[2-[(3,5-dichloro-4-hexoxyphenoxy)methyl]phenyl]-2-methoxyiminoacetic acid.
What is the SMILES notation for 2-[2-[(3,5-dichloro-4-hexoxyphenoxy)methyl]phenyl]-2-methoxyiminoacetic acid?
The canonical SMILES for 2-[2-[(3,5-dichloro-4-hexoxyphenoxy)methyl]phenyl]-2-methoxyiminoacetic acid is CCCCCCOc1c(Cl)cc(OCc2ccccc2C(=NOC)C(=O)O)cc1Cl.
What is the InChIKey of 2-[2-[(3,5-dichloro-4-hexoxyphenoxy)methyl]phenyl]-2-methoxyiminoacetic acid?
The InChIKey is WBSGPLVKHKZASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2NO5/c1-3-4-5-8-11-29-21-18(23)12-16(13-19(21)24)30-14-15-9-6-7-10-17(15)20(22(26)27)25-28-2/h6-7,9-10,12-13H,3-5,8,11,14H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-[(3,5-dichloro-4-hexoxyphenoxy)methyl]phenyl]-2-methoxyiminoacetic acid?
2-[2-[(3,5-dichloro-4-hexoxyphenoxy)methyl]phenyl]-2-methoxyiminoacetic acid has a molecular weight of 454.35 g/mol, XLogP of 5.97, 12 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-hexoxyphenoxy)methyl]phenyl]-2-methoxyiminoacetic acid is sourced from PubChem (CID 91521728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).