methyl 2-bromo-4-[[(4-tert-butylphenyl)methylideneamino]oxymethyl]benzoate

C20H22BrNO3 — CID 76540589

IUPACmethyl 2-bromo-4-[[(4-tert-butylphenyl)methylideneamino]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(CON=Cc2ccc(C(C)(C)C)cc2)cc1Br
InChIInChI=1S/C20H22BrNO3/c1-20(2,3)16-8-5-14(6-9-16)12-22-25-13-15-7-10-17(18(21)11-15)19(23)24-4/h5-12H,13H2,1-4H3
InChIKeyHUTNYAGRHUAFED-UHFFFAOYSA-N
MW404.30 g/mol
LogP5.08
Rot. Bonds5

About methyl 2-bromo-4-[[(4-tert-butylphenyl)methylideneamino]oxymethyl]benzoate

methyl 2-bromo-4-[[(4-tert-butylphenyl)methylideneamino]oxymethyl]benzoate (PubChem CID 76540589) has the molecular formula C20H22BrNO3 and a molecular weight of 404.30 g/mol. Its IUPAC name is methyl 2-bromo-4-[[(4-tert-butylphenyl)methylideneamino]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-[[(4-tert-butylphenyl)methylideneamino]oxymethyl]benzoate
PubChem CID76540589
Molecular FormulaC20H22BrNO3
Molecular Weight404.30 g/mol
Exact Mass403.08
IUPAC Namemethyl 2-bromo-4-[[(4-tert-butylphenyl)methylideneamino]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(CON=Cc2ccc(C(C)(C)C)cc2)cc1Br
InChIInChI=1S/C20H22BrNO3/c1-20(2,3)16-8-5-14(6-9-16)12-22-25-13-15-7-10-17(18(21)11-15)19(23)24-4/h5-12H,13H2,1-4H3
InChIKeyHUTNYAGRHUAFED-UHFFFAOYSA-N
XLogP5.08
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.30
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[(Z)-(4-tert-butylphenyl)methylideneamino]oxymethyl]phenyl]acetic acid
CID 129382360
methyl 4-[[(Z)-(1-benzylindol-3-yl)methylideneamino]oxymethyl]-2-bromobenzoate
CID 86598366
(E)-3-[4-[(E)-(4-methoxycarbonylphenyl)methoxyiminomethyl]phenyl]prop-2-enoic acid
CID 87528511
methyl 4-(2-aminoethyl)-2-bromobenzoate
CID 171616420
methyl 4-[(E)-(4-cyanophenyl)methoxyiminomethyl]benzoate
CID 6905546
methyl 2-bromo-4-(3-methyl-2-oxobutyl)benzoate
CID 138672825
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzoate
CID 86597402
(E)-N-[(4-tert-butylphenyl)methoxy]-1-(4-methoxy-3-phenylmethoxyphenyl)methanimine
CID 6906138
4-[2-[(4-tert-butylphenyl)methylideneamino]oxyethoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 72968076
methyl 4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoate
CID 86597415
4-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]phenol
CID 135580355
(Z)-N-[(2-bromo-4,5-dimethoxyphenyl)methoxy]-1-(4-ethylphenyl)methanimine
CID 9371367

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-[[(4-tert-butylphenyl)methylideneamino]oxymethyl]benzoate?
The IUPAC name of methyl 2-bromo-4-[[(4-tert-butylphenyl)methylideneamino]oxymethyl]benzoate (CID 76540589) is methyl 2-bromo-4-[[(4-tert-butylphenyl)methylideneamino]oxymethyl]benzoate.
What is the SMILES notation for methyl 2-bromo-4-[[(4-tert-butylphenyl)methylideneamino]oxymethyl]benzoate?
The canonical SMILES for methyl 2-bromo-4-[[(4-tert-butylphenyl)methylideneamino]oxymethyl]benzoate is COC(=O)c1ccc(CON=Cc2ccc(C(C)(C)C)cc2)cc1Br.
What is the InChIKey of methyl 2-bromo-4-[[(4-tert-butylphenyl)methylideneamino]oxymethyl]benzoate?
The InChIKey is HUTNYAGRHUAFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO3/c1-20(2,3)16-8-5-14(6-9-16)12-22-25-13-15-7-10-17(18(21)11-15)19(23)24-4/h5-12H,13H2,1-4H3.
What are the key properties of methyl 2-bromo-4-[[(4-tert-butylphenyl)methylideneamino]oxymethyl]benzoate?
methyl 2-bromo-4-[[(4-tert-butylphenyl)methylideneamino]oxymethyl]benzoate has a molecular weight of 404.30 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-[[(4-tert-butylphenyl)methylideneamino]oxymethyl]benzoate is sourced from PubChem (CID 76540589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).