tert-butyl 2-(4-formylphenoxy)acetate;tert-butyl 2-[4-[(4-methylphenyl)iminomethyl]phenoxy]acetate

C33H39NO7 — CID 159406771

IUPACtert-butyl 2-(4-formylphenoxy)acetate;tert-butyl 2-[4-[(4-methylphenyl)iminomethyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(C=O)cc1.Cc1ccc(/N=C/c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C20H23NO3.C13H16O4/c1-15-5-9-17(10-6-15)21-13-16-7-11-18(12-8-16)23-14-19(22)24-20(2,3)4;1-13(2,3)17-12(15)9-16-11-6-4-10(8-14)5-7-11/h5-13H,14H2,1-4H3;4-8H,9H2,1-3H3/b21-13+;
InChIKeyLOBFPWQSGUIYQD-PGCULMPHSA-N
MW561.68 g/mol
LogP6.69
Rot. Bonds9

About tert-butyl 2-(4-formylphenoxy)acetate;tert-butyl 2-[4-[(4-methylphenyl)iminomethyl]phenoxy]acetate

tert-butyl 2-(4-formylphenoxy)acetate;tert-butyl 2-[4-[(4-methylphenyl)iminomethyl]phenoxy]acetate (PubChem CID 159406771) has the molecular formula C33H39NO7 and a molecular weight of 561.68 g/mol. Its IUPAC name is tert-butyl 2-(4-formylphenoxy)acetate;tert-butyl 2-[4-[(4-methylphenyl)iminomethyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-formylphenoxy)acetate;tert-butyl 2-[4-[(4-methylphenyl)iminomethyl]phenoxy]acetate
PubChem CID159406771
Molecular FormulaC33H39NO7
Molecular Weight561.68 g/mol
Exact Mass561.27
IUPAC Nametert-butyl 2-(4-formylphenoxy)acetate;tert-butyl 2-[4-[(4-methylphenyl)iminomethyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(C=O)cc1.Cc1ccc(/N=C/c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C20H23NO3.C13H16O4/c1-15-5-9-17(10-6-15)21-13-16-7-11-18(12-8-16)23-14-19(22)24-20(2,3)4;1-13(2,3)17-12(15)9-16-11-6-4-10(8-14)5-7-11/h5-13H,14H2,1-4H3;4-8H,9H2,1-3H3/b21-13+;
InChIKeyLOBFPWQSGUIYQD-PGCULMPHSA-N
XLogP6.69
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-(4-formylphenoxy)acetate;tert-butyl 2-[4-[(4-methylphenyl)iminomethyl]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-(4-formylphenoxy)acetate
CID 639902
methyl 2-[4-[(4-methoxyphenyl)iminomethyl]phenoxy]acetate
CID 94832083
tert-butyl 2-(4-ethenylphenoxy)acetate
CID 18762166
tert-butyl 2-[4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126148037
1-(4-ethoxyphenyl)-N-(4-methylphenyl)methanimine
CID 767226
methyl 2-[4-[(4-bromophenyl)iminomethyl]phenoxy]acetate
CID 3677124
N-benzyl-2-[4-[(4-methylphenyl)iminomethyl]phenoxy]acetamide
CID 94832020
4-[2-(4-methylphenyl)-2-oxoethoxy]benzaldehyde
CID 23408905
tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate
CID 142641584
ethyl 4-(4-formylphenoxy)-3-oxobutanoate
CID 60643731
N-(4-methylphenyl)-1-[4-[(4-methylphenyl)iminomethyl]phenyl]methanimine
CID 1284722
N,1-bis(4-methylphenyl)methanimine
CID 525721

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-formylphenoxy)acetate;tert-butyl 2-[4-[(4-methylphenyl)iminomethyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-(4-formylphenoxy)acetate;tert-butyl 2-[4-[(4-methylphenyl)iminomethyl]phenoxy]acetate (CID 159406771) is tert-butyl 2-(4-formylphenoxy)acetate;tert-butyl 2-[4-[(4-methylphenyl)iminomethyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-(4-formylphenoxy)acetate;tert-butyl 2-[4-[(4-methylphenyl)iminomethyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-(4-formylphenoxy)acetate;tert-butyl 2-[4-[(4-methylphenyl)iminomethyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(C=O)cc1.Cc1ccc(/N=C/c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 2-(4-formylphenoxy)acetate;tert-butyl 2-[4-[(4-methylphenyl)iminomethyl]phenoxy]acetate?
The InChIKey is LOBFPWQSGUIYQD-PGCULMPHSA-N. The full InChI is InChI=1S/C20H23NO3.C13H16O4/c1-15-5-9-17(10-6-15)21-13-16-7-11-18(12-8-16)23-14-19(22)24-20(2,3)4;1-13(2,3)17-12(15)9-16-11-6-4-10(8-14)5-7-11/h5-13H,14H2,1-4H3;4-8H,9H2,1-3H3/b21-13+;.
What are the key properties of tert-butyl 2-(4-formylphenoxy)acetate;tert-butyl 2-[4-[(4-methylphenyl)iminomethyl]phenoxy]acetate?
tert-butyl 2-(4-formylphenoxy)acetate;tert-butyl 2-[4-[(4-methylphenyl)iminomethyl]phenoxy]acetate has a molecular weight of 561.68 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-formylphenoxy)acetate;tert-butyl 2-[4-[(4-methylphenyl)iminomethyl]phenoxy]acetate is sourced from PubChem (CID 159406771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).