methyl 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate

C24H32N2O5 — CID 86609833

IUPACmethyl 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate
SMILESCCN(CC)c1ccc(C(COc2ccc(C(=O)OC)c(O)c2)=NO)cc1C(C)(C)C
InChIInChI=1S/C24H32N2O5/c1-7-26(8-2)21-12-9-16(13-19(21)24(3,4)5)20(25-29)15-31-17-10-11-18(22(27)14-17)23(28)30-6/h9-14,27,29H,7-8,15H2,1-6H3
InChIKeyAHMOPZHQWBTKNM-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.58
Rot. Bonds8

About methyl 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate

methyl 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate (PubChem CID 86609833) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is methyl 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate
PubChem CID86609833
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Namemethyl 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate
SMILESCCN(CC)c1ccc(C(COc2ccc(C(=O)OC)c(O)c2)=NO)cc1C(C)(C)C
InChIInChI=1S/C24H32N2O5/c1-7-26(8-2)21-12-9-16(13-19(21)24(3,4)5)20(25-29)15-31-17-10-11-18(22(27)14-17)23(28)30-6/h9-14,27,29H,7-8,15H2,1-6H3
InChIKeyAHMOPZHQWBTKNM-UHFFFAOYSA-N
XLogP4.58
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate?
The IUPAC name of methyl 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate (CID 86609833) is methyl 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate?
The canonical SMILES for methyl 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate is CCN(CC)c1ccc(C(COc2ccc(C(=O)OC)c(O)c2)=NO)cc1C(C)(C)C.
What is the InChIKey of methyl 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate?
The InChIKey is AHMOPZHQWBTKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-7-26(8-2)21-12-9-16(13-19(21)24(3,4)5)20(25-29)15-31-17-10-11-18(22(27)14-17)23(28)30-6/h9-14,27,29H,7-8,15H2,1-6H3.
What are the key properties of methyl 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate?
methyl 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate has a molecular weight of 428.53 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate is sourced from PubChem (CID 86609833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).