4-[(2Z)-2-[3-tert-butyl-4-(diethylamino)-5-ethylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid

C25H34N2O5 — CID 87302576

IUPAC4-[(2Z)-2-[3-tert-butyl-4-(diethylamino)-5-ethylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
SMILESCCc1cc(/C(COc2ccc(C(=O)O)c(O)c2)=N/O)cc(C(C)(C)C)c1N(CC)CC
InChIInChI=1S/C25H34N2O5/c1-7-16-12-17(13-20(25(4,5)6)23(16)27(8-2)9-3)21(26-31)15-32-18-10-11-19(24(29)30)22(28)14-18/h10-14,28,31H,7-9,15H2,1-6H3,(H,29,30)/b26-21+
InChIKeyMBSCDEMHKGLWQA-YYADALCUSA-N
MW442.56 g/mol
LogP5.05
Rot. Bonds9

About 4-[(2Z)-2-[3-tert-butyl-4-(diethylamino)-5-ethylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid

4-[(2Z)-2-[3-tert-butyl-4-(diethylamino)-5-ethylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid (PubChem CID 87302576) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[(2Z)-2-[3-tert-butyl-4-(diethylamino)-5-ethylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(2Z)-2-[3-tert-butyl-4-(diethylamino)-5-ethylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
PubChem CID87302576
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name4-[(2Z)-2-[3-tert-butyl-4-(diethylamino)-5-ethylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
SMILESCCc1cc(/C(COc2ccc(C(=O)O)c(O)c2)=N/O)cc(C(C)(C)C)c1N(CC)CC
InChIInChI=1S/C25H34N2O5/c1-7-16-12-17(13-20(25(4,5)6)23(16)27(8-2)9-3)21(26-31)15-32-18-10-11-19(24(29)30)22(28)14-18/h10-14,28,31H,7-9,15H2,1-6H3,(H,29,30)/b26-21+
InChIKeyMBSCDEMHKGLWQA-YYADALCUSA-N
XLogP5.05
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

4-[(2E)-2-[3-tert-butyl-4-(diethylamino)-5-ethylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
CID 11362731
4-[2-[3-tert-butyl-4-[ethyl(methyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
CID 87302808
4-[(2Z)-2-[3-tert-butyl-4-[ethyl(methyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
CID 87302788
4-[2-[3-tert-butyl-4-[ethyl(methoxycarbonyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
CID 87302507
4-[2-[3-tert-butyl-4-[ethoxycarbonyl(ethyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
CID 73085368
methyl 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate
CID 86609833
ethyl 4-[(2E)-2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate
CID 11464903
4-[(2E)-2-[4-(diethylamino)-3-propan-2-ylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
CID 11258088
methyl 4-[(2Z)-2-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-2-hydroxyiminoethoxy]-2-hydroxybenzoate
CID 87769568
4-[3-tert-butyl-3-(2-hydroxyethyl)-4,4-dimethyl-2-oxopentoxy]-2-hydroxybenzoic acid
CID 139887209
4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
CID 71341364
3-tert-butyl-2-hydroxybenzoic acid;2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid
CID 161441578

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-[3-tert-butyl-4-(diethylamino)-5-ethylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid?
The IUPAC name of 4-[(2Z)-2-[3-tert-butyl-4-(diethylamino)-5-ethylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid (CID 87302576) is 4-[(2Z)-2-[3-tert-butyl-4-(diethylamino)-5-ethylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[(2Z)-2-[3-tert-butyl-4-(diethylamino)-5-ethylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[(2Z)-2-[3-tert-butyl-4-(diethylamino)-5-ethylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid is CCc1cc(/C(COc2ccc(C(=O)O)c(O)c2)=N/O)cc(C(C)(C)C)c1N(CC)CC.
What is the InChIKey of 4-[(2Z)-2-[3-tert-butyl-4-(diethylamino)-5-ethylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid?
The InChIKey is MBSCDEMHKGLWQA-YYADALCUSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-7-16-12-17(13-20(25(4,5)6)23(16)27(8-2)9-3)21(26-31)15-32-18-10-11-19(24(29)30)22(28)14-18/h10-14,28,31H,7-9,15H2,1-6H3,(H,29,30)/b26-21+.
What are the key properties of 4-[(2Z)-2-[3-tert-butyl-4-(diethylamino)-5-ethylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid?
4-[(2Z)-2-[3-tert-butyl-4-(diethylamino)-5-ethylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid has a molecular weight of 442.56 g/mol, XLogP of 5.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-[3-tert-butyl-4-(diethylamino)-5-ethylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid is sourced from PubChem (CID 87302576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).