2-[4-[(E)-N-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid

C20H26N2O5 — CID 24949750

IUPAC2-[4-[(E)-N-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid
SMILESC/C(=N\OCc1nc(C(C)(C)C)oc1C)c1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C20H26N2O5/c1-12-9-15(7-8-17(12)25-11-18(23)24)13(2)22-26-10-16-14(3)27-19(21-16)20(4,5)6/h7-9H,10-11H2,1-6H3,(H,23,24)/b22-13+
InChIKeyAPMDAQIBTUKEPK-LPYMAVHISA-N
MW374.44 g/mol
LogP3.99
Rot. Bonds7

About 2-[4-[(E)-N-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid

2-[4-[(E)-N-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid (PubChem CID 24949750) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[4-[(E)-N-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-N-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid
PubChem CID24949750
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name2-[4-[(E)-N-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid
SMILESC/C(=N\OCc1nc(C(C)(C)C)oc1C)c1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C20H26N2O5/c1-12-9-15(7-8-17(12)25-11-18(23)24)13(2)22-26-10-16-14(3)27-19(21-16)20(4,5)6/h7-9H,10-11H2,1-6H3,(H,23,24)/b22-13+
InChIKeyAPMDAQIBTUKEPK-LPYMAVHISA-N
XLogP3.99
TPSA94.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
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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Related Compounds

(3E)-3-ethoxyimino-2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid
CID 11383668
(3E)-2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid
CID 11463785
(E)-2-(2-Methyl-4-(1-(((5-methyl-2-phenyloxazol-4-yl)-methoxy)imino)ethyl)phenoxy)acetic acid
CID 24949595
c-5-[4-{2-(2-tert-Butyl-5-methyloxazol-4-yl)ethoxy}benzyl]-2-methyl-1, 3-dioxane-s-2-carboxylic acid
CID 44577687
(E)-2-(2-Methyl-4-(1-(((5-methyl-2-(p-tolyl)oxazol-4-yl)-methoxy)imino)ethyl)phenoxy)acetic acid
CID 24949596
(3E)-3-ethoxyimino-2-[[4-[2-(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid
CID 25263412
(3E)-2-[[4-[2-(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-propoxyiminobutanoic acid
CID 25263413
2-[4-[(E)-C-cyclohexyl-N-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid
CID 24950085
2-[2-methyl-4-[(E)-N-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]-C-propylcarbonimidoyl]phenoxy]acetic acid
CID 24950088
5-[[4-[(2-Tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 44577686
2-[4-[(E)-C-ethyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]carbonimidoyl]phenoxy]acetic acid
CID 24949443
2-[2-methyl-4-[(E)-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-C-propylcarbonimidoyl]phenoxy]acetic acid
CID 53316541

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-N-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-N-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid (CID 24949750) is 2-[4-[(E)-N-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-N-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-N-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid is C/C(=N\OCc1nc(C(C)(C)C)oc1C)c1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[(E)-N-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid?
The InChIKey is APMDAQIBTUKEPK-LPYMAVHISA-N. The full InChI is InChI=1S/C20H26N2O5/c1-12-9-15(7-8-17(12)25-11-18(23)24)13(2)22-26-10-16-14(3)27-19(21-16)20(4,5)6/h7-9H,10-11H2,1-6H3,(H,23,24)/b22-13+.
What are the key properties of 2-[4-[(E)-N-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid?
2-[4-[(E)-N-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid has a molecular weight of 374.44 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-N-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 24949750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).