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

C20H19Cl2NO5 — CID 91040427

IUPAC2-[2-[[3,5-dichloro-4-(cyclopropylmethoxy)phenoxy]methyl]phenyl]-2-methoxyiminoacetic acid
SMILESCON=C(C(=O)O)c1ccccc1COc1cc(Cl)c(OCC2CC2)c(Cl)c1
InChIInChI=1S/C20H19Cl2NO5/c1-26-23-18(20(24)25)15-5-3-2-4-13(15)11-27-14-8-16(21)19(17(22)9-14)28-10-12-6-7-12/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,24,25)
InChIKeyXYDBANRBGRHRCL-UHFFFAOYSA-N
MW424.28 g/mol
LogP4.80
Rot. Bonds9

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

2-[2-[[3,5-dichloro-4-(cyclopropylmethoxy)phenoxy]methyl]phenyl]-2-methoxyiminoacetic acid (PubChem CID 91040427) has the molecular formula C20H19Cl2NO5 and a molecular weight of 424.28 g/mol. Its IUPAC name is 2-[2-[[3,5-dichloro-4-(cyclopropylmethoxy)phenoxy]methyl]phenyl]-2-methoxyiminoacetic acid.

Molecular Properties

Compound Name2-[2-[[3,5-dichloro-4-(cyclopropylmethoxy)phenoxy]methyl]phenyl]-2-methoxyiminoacetic acid
PubChem CID91040427
Molecular FormulaC20H19Cl2NO5
Molecular Weight424.28 g/mol
Exact Mass423.06
IUPAC Name2-[2-[[3,5-dichloro-4-(cyclopropylmethoxy)phenoxy]methyl]phenyl]-2-methoxyiminoacetic acid
SMILESCON=C(C(=O)O)c1ccccc1COc1cc(Cl)c(OCC2CC2)c(Cl)c1
InChIInChI=1S/C20H19Cl2NO5/c1-26-23-18(20(24)25)15-5-3-2-4-13(15)11-27-14-8-16(21)19(17(22)9-14)28-10-12-6-7-12/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,24,25)
InChIKeyXYDBANRBGRHRCL-UHFFFAOYSA-N
XLogP4.80
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 54.80
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3,5-dichloro-4-(cyclopropylmethoxy)phenoxy]methyl]phenyl]-2-methoxyiminoacetic acid?
The IUPAC name of 2-[2-[[3,5-dichloro-4-(cyclopropylmethoxy)phenoxy]methyl]phenyl]-2-methoxyiminoacetic acid (CID 91040427) is 2-[2-[[3,5-dichloro-4-(cyclopropylmethoxy)phenoxy]methyl]phenyl]-2-methoxyiminoacetic acid.
What is the SMILES notation for 2-[2-[[3,5-dichloro-4-(cyclopropylmethoxy)phenoxy]methyl]phenyl]-2-methoxyiminoacetic acid?
The canonical SMILES for 2-[2-[[3,5-dichloro-4-(cyclopropylmethoxy)phenoxy]methyl]phenyl]-2-methoxyiminoacetic acid is CON=C(C(=O)O)c1ccccc1COc1cc(Cl)c(OCC2CC2)c(Cl)c1.
What is the InChIKey of 2-[2-[[3,5-dichloro-4-(cyclopropylmethoxy)phenoxy]methyl]phenyl]-2-methoxyiminoacetic acid?
The InChIKey is XYDBANRBGRHRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO5/c1-26-23-18(20(24)25)15-5-3-2-4-13(15)11-27-14-8-16(21)19(17(22)9-14)28-10-12-6-7-12/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,24,25).
What are the key properties of 2-[2-[[3,5-dichloro-4-(cyclopropylmethoxy)phenoxy]methyl]phenyl]-2-methoxyiminoacetic acid?
2-[2-[[3,5-dichloro-4-(cyclopropylmethoxy)phenoxy]methyl]phenyl]-2-methoxyiminoacetic acid has a molecular weight of 424.28 g/mol, XLogP of 4.80, 9 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-(cyclopropylmethoxy)phenoxy]methyl]phenyl]-2-methoxyiminoacetic acid is sourced from PubChem (CID 91040427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).