4-[(2E)-2-[4-(diethylamino)-3-propan-2-ylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid

C22H28N2O5 — CID 11258088

IUPAC4-[(2E)-2-[4-(diethylamino)-3-propan-2-ylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
SMILESCCN(CC)c1ccc(/C(COc2ccc(C(=O)O)c(O)c2)=N\O)cc1C(C)C
InChIInChI=1S/C22H28N2O5/c1-5-24(6-2)20-10-7-15(11-18(20)14(3)4)19(23-28)13-29-16-8-9-17(22(26)27)21(25)12-16/h7-12,14,25,28H,5-6,13H2,1-4H3,(H,26,27)/b23-19-
InChIKeyGUIISCABYMUQIU-NMWGTECJSA-N
MW400.48 g/mol
LogP4.32
Rot. Bonds9

About 4-[(2E)-2-[4-(diethylamino)-3-propan-2-ylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid

4-[(2E)-2-[4-(diethylamino)-3-propan-2-ylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid (PubChem CID 11258088) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-[(2E)-2-[4-(diethylamino)-3-propan-2-ylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(2E)-2-[4-(diethylamino)-3-propan-2-ylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
PubChem CID11258088
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name4-[(2E)-2-[4-(diethylamino)-3-propan-2-ylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
SMILESCCN(CC)c1ccc(/C(COc2ccc(C(=O)O)c(O)c2)=N\O)cc1C(C)C
InChIInChI=1S/C22H28N2O5/c1-5-24(6-2)20-10-7-15(11-18(20)14(3)4)19(23-28)13-29-16-8-9-17(22(26)27)21(25)12-16/h7-12,14,25,28H,5-6,13H2,1-4H3,(H,26,27)/b23-19-
InChIKeyGUIISCABYMUQIU-NMWGTECJSA-N
XLogP4.32
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.32
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-[(2Z)-2-[3-tert-butyl-4-[ethyl(methyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
CID 87302788
methyl 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate
CID 86609833
4-[2-[3-tert-butyl-4-[ethyl(methoxycarbonyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
CID 87302507
ethyl 4-[(2E)-2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate
CID 11464903
4-[2-[3-tert-butyl-4-[ethoxycarbonyl(ethyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
CID 73085368
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
2-hydroxy-4-(2-methylpropoxy)benzoic acid
CID 154092894
2-hydroxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzoic acid
CID 19857055
4-ethoxy-2-hydroxybenzoic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene;zinc
CID 88663945
4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
CID 71341364

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[4-(diethylamino)-3-propan-2-ylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid?
The IUPAC name of 4-[(2E)-2-[4-(diethylamino)-3-propan-2-ylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid (CID 11258088) is 4-[(2E)-2-[4-(diethylamino)-3-propan-2-ylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[(2E)-2-[4-(diethylamino)-3-propan-2-ylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[(2E)-2-[4-(diethylamino)-3-propan-2-ylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid is CCN(CC)c1ccc(/C(COc2ccc(C(=O)O)c(O)c2)=N\O)cc1C(C)C.
What is the InChIKey of 4-[(2E)-2-[4-(diethylamino)-3-propan-2-ylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid?
The InChIKey is GUIISCABYMUQIU-NMWGTECJSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-5-24(6-2)20-10-7-15(11-18(20)14(3)4)19(23-28)13-29-16-8-9-17(22(26)27)21(25)12-16/h7-12,14,25,28H,5-6,13H2,1-4H3,(H,26,27)/b23-19-.
What are the key properties of 4-[(2E)-2-[4-(diethylamino)-3-propan-2-ylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid?
4-[(2E)-2-[4-(diethylamino)-3-propan-2-ylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid has a molecular weight of 400.48 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[4-(diethylamino)-3-propan-2-ylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid is sourced from PubChem (CID 11258088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).