[2-[(2,5-dimethylphenoxy)methyl]phenyl] 2-methoxyiminobutanoate

C20H23NO4 — CID 54211670

IUPAC[2-[(2,5-dimethylphenoxy)methyl]phenyl] 2-methoxyiminobutanoate
SMILESCCC(=NOC)C(=O)Oc1ccccc1COc1cc(C)ccc1C
InChIInChI=1S/C20H23NO4/c1-5-17(21-23-4)20(22)25-18-9-7-6-8-16(18)13-24-19-12-14(2)10-11-15(19)3/h6-12H,5,13H2,1-4H3
InChIKeyPWJIBVKOHFJKDN-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.20
Rot. Bonds7

About [2-[(2,5-dimethylphenoxy)methyl]phenyl] 2-methoxyiminobutanoate

[2-[(2,5-dimethylphenoxy)methyl]phenyl] 2-methoxyiminobutanoate (PubChem CID 54211670) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is [2-[(2,5-dimethylphenoxy)methyl]phenyl] 2-methoxyiminobutanoate.

Molecular Properties

Compound Name[2-[(2,5-dimethylphenoxy)methyl]phenyl] 2-methoxyiminobutanoate
PubChem CID54211670
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name[2-[(2,5-dimethylphenoxy)methyl]phenyl] 2-methoxyiminobutanoate
SMILESCCC(=NOC)C(=O)Oc1ccccc1COc1cc(C)ccc1C
InChIInChI=1S/C20H23NO4/c1-5-17(21-23-4)20(22)25-18-9-7-6-8-16(18)13-24-19-12-14(2)10-11-15(19)3/h6-12H,5,13H2,1-4H3
InChIKeyPWJIBVKOHFJKDN-UHFFFAOYSA-N
XLogP4.20
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.20
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylideneacetamide
CID 18715723
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetohydrazide
CID 86584675
methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-oxoacetate
CID 11141051
[2-[(2,3-dimethylphenoxy)methyl]phenyl] 2-methoxyiminopropanoate
CID 54072573
methyl (Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]but-2-enoate
CID 11758709
O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] propanethioate
CID 122646248
1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxypropan-2-one
CID 123161205
methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-hydroxybutanoate
CID 10903568
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-ethoxyiminoacetamide
CID 74017841
1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-(1,3-dioxolan-2-yl)-N-methoxymethanimine
CID 54072231
2-[2-[2-[(2,5-dimethylphenoxy)methyl]phenoxy]phenyl]-2-methoxy-N-methylacetamide
CID 175139513
2-[[2-(bromomethyl)phenyl]methoxy]-1,4-dimethylbenzene
CID 90113514

Frequently Asked Questions

What is the IUPAC name of [2-[(2,5-dimethylphenoxy)methyl]phenyl] 2-methoxyiminobutanoate?
The IUPAC name of [2-[(2,5-dimethylphenoxy)methyl]phenyl] 2-methoxyiminobutanoate (CID 54211670) is [2-[(2,5-dimethylphenoxy)methyl]phenyl] 2-methoxyiminobutanoate.
What is the SMILES notation for [2-[(2,5-dimethylphenoxy)methyl]phenyl] 2-methoxyiminobutanoate?
The canonical SMILES for [2-[(2,5-dimethylphenoxy)methyl]phenyl] 2-methoxyiminobutanoate is CCC(=NOC)C(=O)Oc1ccccc1COc1cc(C)ccc1C.
What is the InChIKey of [2-[(2,5-dimethylphenoxy)methyl]phenyl] 2-methoxyiminobutanoate?
The InChIKey is PWJIBVKOHFJKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-5-17(21-23-4)20(22)25-18-9-7-6-8-16(18)13-24-19-12-14(2)10-11-15(19)3/h6-12H,5,13H2,1-4H3.
What are the key properties of [2-[(2,5-dimethylphenoxy)methyl]phenyl] 2-methoxyiminobutanoate?
[2-[(2,5-dimethylphenoxy)methyl]phenyl] 2-methoxyiminobutanoate has a molecular weight of 341.41 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,5-dimethylphenoxy)methyl]phenyl] 2-methoxyiminobutanoate is sourced from PubChem (CID 54211670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).