4-[(2Z)-2-[3-tert-butyl-4-[ethyl(methyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid

C22H28N2O5 — CID 87302788

IUPAC4-[(2Z)-2-[3-tert-butyl-4-[ethyl(methyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
SMILESCCN(C)c1ccc(/C(COc2ccc(C(=O)O)c(O)c2)=N/O)cc1C(C)(C)C
InChIInChI=1S/C22H28N2O5/c1-6-24(5)19-10-7-14(11-17(19)22(2,3)4)18(23-28)13-29-15-8-9-16(21(26)27)20(25)12-15/h7-12,25,28H,6,13H2,1-5H3,(H,26,27)/b23-18+
InChIKeyUPRBEYSOFBJKHZ-PTGBLXJZSA-N
MW400.48 g/mol
LogP4.10
Rot. Bonds7

About 4-[(2Z)-2-[3-tert-butyl-4-[ethyl(methyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid

4-[(2Z)-2-[3-tert-butyl-4-[ethyl(methyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid (PubChem CID 87302788) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-[(2Z)-2-[3-tert-butyl-4-[ethyl(methyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(2Z)-2-[3-tert-butyl-4-[ethyl(methyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
PubChem CID87302788
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name4-[(2Z)-2-[3-tert-butyl-4-[ethyl(methyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
SMILESCCN(C)c1ccc(/C(COc2ccc(C(=O)O)c(O)c2)=N/O)cc1C(C)(C)C
InChIInChI=1S/C22H28N2O5/c1-6-24(5)19-10-7-14(11-17(19)22(2,3)4)18(23-28)13-29-15-8-9-16(21(26)27)20(25)12-15/h7-12,25,28H,6,13H2,1-5H3,(H,26,27)/b23-18+
InChIKeyUPRBEYSOFBJKHZ-PTGBLXJZSA-N
XLogP4.10
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.10
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-[2-[3-tert-butyl-4-[ethyl(methyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
CID 87302808
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-[3-tert-butyl-4-(diethylamino)-5-ethylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
CID 11362731
4-[(2Z)-2-[3-tert-butyl-4-(diethylamino)-5-ethylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
CID 87302576
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
2-[ethyl(methyl)amino]-4-methoxybenzoic acid
CID 81304499
4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-nitrosoethoxy]-N-ethyl-2-hydroxy-N-methylbenzamide
CID 91507433
4-[3-tert-butyl-3-(2-hydroxyethyl)-4,4-dimethyl-2-oxopentoxy]-2-hydroxybenzoic acid
CID 139887209

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-[3-tert-butyl-4-[ethyl(methyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid?
The IUPAC name of 4-[(2Z)-2-[3-tert-butyl-4-[ethyl(methyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid (CID 87302788) is 4-[(2Z)-2-[3-tert-butyl-4-[ethyl(methyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[(2Z)-2-[3-tert-butyl-4-[ethyl(methyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[(2Z)-2-[3-tert-butyl-4-[ethyl(methyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid is CCN(C)c1ccc(/C(COc2ccc(C(=O)O)c(O)c2)=N/O)cc1C(C)(C)C.
What is the InChIKey of 4-[(2Z)-2-[3-tert-butyl-4-[ethyl(methyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid?
The InChIKey is UPRBEYSOFBJKHZ-PTGBLXJZSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-6-24(5)19-10-7-14(11-17(19)22(2,3)4)18(23-28)13-29-15-8-9-16(21(26)27)20(25)12-15/h7-12,25,28H,6,13H2,1-5H3,(H,26,27)/b23-18+.
What are the key properties of 4-[(2Z)-2-[3-tert-butyl-4-[ethyl(methyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid?
4-[(2Z)-2-[3-tert-butyl-4-[ethyl(methyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid has a molecular weight of 400.48 g/mol, XLogP of 4.10, 7 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-[ethyl(methyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid is sourced from PubChem (CID 87302788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).