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

C25H34N2O5 — CID 11464903

IUPACethyl 4-[(2E)-2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate
SMILESCCOC(=O)c1ccc(OC/C(=N/O)c2ccc(N(CC)CC)c(C(C)(C)C)c2)cc1O
InChIInChI=1S/C25H34N2O5/c1-7-27(8-2)22-13-10-17(14-20(22)25(4,5)6)21(26-30)16-32-18-11-12-19(23(28)15-18)24(29)31-9-3/h10-15,28,30H,7-9,16H2,1-6H3/b26-21-
InChIKeyBLNKKWOHGUPWLO-QLYXXIJNSA-N
MW442.56 g/mol
LogP4.97
Rot. Bonds9

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

ethyl 4-[(2E)-2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate (PubChem CID 11464903) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is ethyl 4-[(2E)-2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 4-[(2E)-2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate
PubChem CID11464903
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Nameethyl 4-[(2E)-2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate
SMILESCCOC(=O)c1ccc(OC/C(=N/O)c2ccc(N(CC)CC)c(C(C)(C)C)c2)cc1O
InChIInChI=1S/C25H34N2O5/c1-7-27(8-2)22-13-10-17(14-20(22)25(4,5)6)21(26-30)16-32-18-11-12-19(23(28)15-18)24(29)31-9-3/h10-15,28,30H,7-9,16H2,1-6H3/b26-21-
InChIKeyBLNKKWOHGUPWLO-QLYXXIJNSA-N
XLogP4.97
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.97
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'}

Analyze ethyl 4-[(2E)-2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2E)-2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate?
The IUPAC name of ethyl 4-[(2E)-2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate (CID 11464903) is ethyl 4-[(2E)-2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate.
What is the SMILES notation for ethyl 4-[(2E)-2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate?
The canonical SMILES for ethyl 4-[(2E)-2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate is CCOC(=O)c1ccc(OC/C(=N/O)c2ccc(N(CC)CC)c(C(C)(C)C)c2)cc1O.
What is the InChIKey of ethyl 4-[(2E)-2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate?
The InChIKey is BLNKKWOHGUPWLO-QLYXXIJNSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-7-27(8-2)22-13-10-17(14-20(22)25(4,5)6)21(26-30)16-32-18-11-12-19(23(28)15-18)24(29)31-9-3/h10-15,28,30H,7-9,16H2,1-6H3/b26-21-.
What are the key properties of ethyl 4-[(2E)-2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate?
ethyl 4-[(2E)-2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate has a molecular weight of 442.56 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2E)-2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate is sourced from PubChem (CID 11464903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).