2-[4-[[(Z)-(4-tert-butylphenyl)methylideneamino]oxymethyl]phenyl]acetic acid

C20H23NO3 — CID 129382360

IUPAC2-[4-[[(Z)-(4-tert-butylphenyl)methylideneamino]oxymethyl]phenyl]acetic acid
SMILESCC(C)(C)c1ccc(/C=N\OCc2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C20H23NO3/c1-20(2,3)18-10-8-16(9-11-18)13-21-24-14-17-6-4-15(5-7-17)12-19(22)23/h4-11,13H,12,14H2,1-3H3,(H,22,23)/b21-13-
InChIKeyXUDIFYSRBWWJBK-BKUYFWCQSA-N
MW325.41 g/mol
LogP4.16
Rot. Bonds6

About 2-[4-[[(Z)-(4-tert-butylphenyl)methylideneamino]oxymethyl]phenyl]acetic acid

2-[4-[[(Z)-(4-tert-butylphenyl)methylideneamino]oxymethyl]phenyl]acetic acid (PubChem CID 129382360) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[4-[[(Z)-(4-tert-butylphenyl)methylideneamino]oxymethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(Z)-(4-tert-butylphenyl)methylideneamino]oxymethyl]phenyl]acetic acid
PubChem CID129382360
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name2-[4-[[(Z)-(4-tert-butylphenyl)methylideneamino]oxymethyl]phenyl]acetic acid
SMILESCC(C)(C)c1ccc(/C=N\OCc2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C20H23NO3/c1-20(2,3)18-10-8-16(9-11-18)13-21-24-14-17-6-4-15(5-7-17)12-19(22)23/h4-11,13H,12,14H2,1-3H3,(H,22,23)/b21-13-
InChIKeyXUDIFYSRBWWJBK-BKUYFWCQSA-N
XLogP4.16
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[4-[(4-tert-butylphenyl)methoxy]phenyl]acetic acid
CID 45398570
2-[4-[(4-tert-butylphenoxy)methyl]phenyl]acetic acid
CID 20985349
methyl 2-bromo-4-[[(4-tert-butylphenyl)methylideneamino]oxymethyl]benzoate
CID 76540589
4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenol
CID 135580355
N-[[4-[(benzylideneamino)oxymethyl]phenyl]methoxy]-1-phenylmethanimine
CID 2457580
(E)-N-[(4-tert-butylphenyl)methoxy]-1-(4-methoxy-3-phenylmethoxyphenyl)methanimine
CID 6906138
1-(4-fluorophenyl)-N-[(4-fluorophenyl)methoxy]methanimine
CID 76856167
(E)-3-[4-[(E)-(4-methoxycarbonylphenyl)methoxyiminomethyl]phenyl]prop-2-enoic acid
CID 87528511
4-[2-[(4-tert-butylphenyl)methylideneamino]oxyethoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 72968076
(E)-1-(4-methoxyphenyl)-N-phenylmethoxymethanimine
CID 11499688
2-(4-bromophenyl)-N-[(4-tert-butylphenyl)methylideneamino]acetamide
CID 3426300
methyl 4-[(E)-(4-cyanophenyl)methoxyiminomethyl]benzoate
CID 6905546

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(Z)-(4-tert-butylphenyl)methylideneamino]oxymethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(Z)-(4-tert-butylphenyl)methylideneamino]oxymethyl]phenyl]acetic acid (CID 129382360) is 2-[4-[[(Z)-(4-tert-butylphenyl)methylideneamino]oxymethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(Z)-(4-tert-butylphenyl)methylideneamino]oxymethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(Z)-(4-tert-butylphenyl)methylideneamino]oxymethyl]phenyl]acetic acid is CC(C)(C)c1ccc(/C=N\OCc2ccc(CC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[[(Z)-(4-tert-butylphenyl)methylideneamino]oxymethyl]phenyl]acetic acid?
The InChIKey is XUDIFYSRBWWJBK-BKUYFWCQSA-N. The full InChI is InChI=1S/C20H23NO3/c1-20(2,3)18-10-8-16(9-11-18)13-21-24-14-17-6-4-15(5-7-17)12-19(22)23/h4-11,13H,12,14H2,1-3H3,(H,22,23)/b21-13-.
What are the key properties of 2-[4-[[(Z)-(4-tert-butylphenyl)methylideneamino]oxymethyl]phenyl]acetic acid?
2-[4-[[(Z)-(4-tert-butylphenyl)methylideneamino]oxymethyl]phenyl]acetic acid has a molecular weight of 325.41 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(Z)-(4-tert-butylphenyl)methylideneamino]oxymethyl]phenyl]acetic acid is sourced from PubChem (CID 129382360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).