methyl 2-methoxyimino-2-[2-[[2-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetate

C24H23NO4S — CID 173290138

IUPACmethyl 2-methoxyimino-2-[2-[[2-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetate
SMILESCON=C(C(=O)OC)c1ccccc1COc1ccccc1C1CC1c1cccs1
InChIInChI=1S/C24H23NO4S/c1-27-24(26)23(25-28-2)17-9-4-3-8-16(17)15-29-21-11-6-5-10-18(21)19-14-20(19)22-12-7-13-30-22/h3-13,19-20H,14-15H2,1-2H3
InChIKeyXOBKWRSOBXNUHX-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.12
Rot. Bonds8

About methyl 2-methoxyimino-2-[2-[[2-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetate

methyl 2-methoxyimino-2-[2-[[2-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetate (PubChem CID 173290138) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is methyl 2-methoxyimino-2-[2-[[2-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-methoxyimino-2-[2-[[2-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetate
PubChem CID173290138
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Namemethyl 2-methoxyimino-2-[2-[[2-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetate
SMILESCON=C(C(=O)OC)c1ccccc1COc1ccccc1C1CC1c1cccs1
InChIInChI=1S/C24H23NO4S/c1-27-24(26)23(25-28-2)17-9-4-3-8-16(17)15-29-21-11-6-5-10-18(21)19-14-20(19)22-12-7-13-30-22/h3-13,19-20H,14-15H2,1-2H3
InChIKeyXOBKWRSOBXNUHX-UHFFFAOYSA-N
XLogP5.12
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 2-methoxyimino-2-[2-[[2-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetate?
The IUPAC name of methyl 2-methoxyimino-2-[2-[[2-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetate (CID 173290138) is methyl 2-methoxyimino-2-[2-[[2-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-methoxyimino-2-[2-[[2-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-methoxyimino-2-[2-[[2-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetate is CON=C(C(=O)OC)c1ccccc1COc1ccccc1C1CC1c1cccs1.
What is the InChIKey of methyl 2-methoxyimino-2-[2-[[2-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetate?
The InChIKey is XOBKWRSOBXNUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-27-24(26)23(25-28-2)17-9-4-3-8-16(17)15-29-21-11-6-5-10-18(21)19-14-20(19)22-12-7-13-30-22/h3-13,19-20H,14-15H2,1-2H3.
What are the key properties of methyl 2-methoxyimino-2-[2-[[2-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetate?
methyl 2-methoxyimino-2-[2-[[2-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetate has a molecular weight of 421.52 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxyimino-2-[2-[[2-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetate is sourced from PubChem (CID 173290138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).