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

C23H28N2O7 — CID 87302507

IUPAC4-[2-[3-tert-butyl-4-[ethyl(methoxycarbonyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
SMILESCCN(C(=O)OC)c1ccc(C(COc2ccc(C(=O)O)c(O)c2)=NO)cc1C(C)(C)C
InChIInChI=1S/C23H28N2O7/c1-6-25(22(29)31-5)19-10-7-14(11-17(19)23(2,3)4)18(24-30)13-32-15-8-9-16(21(27)28)20(26)12-15/h7-12,26,30H,6,13H2,1-5H3,(H,27,28)
InChIKeyZOLANHMCIMORGO-UHFFFAOYSA-N
MW444.48 g/mol
LogP4.24
Rot. Bonds7

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

4-[2-[3-tert-butyl-4-[ethyl(methoxycarbonyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid (PubChem CID 87302507) has the molecular formula C23H28N2O7 and a molecular weight of 444.48 g/mol. Its IUPAC name is 4-[2-[3-tert-butyl-4-[ethyl(methoxycarbonyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[2-[3-tert-butyl-4-[ethyl(methoxycarbonyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
PubChem CID87302507
Molecular FormulaC23H28N2O7
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Name4-[2-[3-tert-butyl-4-[ethyl(methoxycarbonyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
SMILESCCN(C(=O)OC)c1ccc(C(COc2ccc(C(=O)O)c(O)c2)=NO)cc1C(C)(C)C
InChIInChI=1S/C23H28N2O7/c1-6-25(22(29)31-5)19-10-7-14(11-17(19)23(2,3)4)18(24-30)13-32-15-8-9-16(21(27)28)20(26)12-15/h7-12,26,30H,6,13H2,1-5H3,(H,27,28)
InChIKeyZOLANHMCIMORGO-UHFFFAOYSA-N
XLogP4.24
TPSA128.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 54.24
H-Bond Donors ≤ 53
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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Related Compounds

4-[2-[3-tert-butyl-4-[ethoxycarbonyl(ethyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
CID 73085368
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-[(2Z)-2-[3-tert-butyl-4-(diethylamino)-5-ethylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
CID 87302576
4-[(2E)-2-[3-tert-butyl-4-(diethylamino)-5-ethylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
CID 11362731
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
3-tert-butyl-2-hydroxybenzoic acid;2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid
CID 161441578
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
butyl 2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate
CID 11546969

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-tert-butyl-4-[ethyl(methoxycarbonyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid?
The IUPAC name of 4-[2-[3-tert-butyl-4-[ethyl(methoxycarbonyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid (CID 87302507) is 4-[2-[3-tert-butyl-4-[ethyl(methoxycarbonyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[2-[3-tert-butyl-4-[ethyl(methoxycarbonyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[2-[3-tert-butyl-4-[ethyl(methoxycarbonyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid is CCN(C(=O)OC)c1ccc(C(COc2ccc(C(=O)O)c(O)c2)=NO)cc1C(C)(C)C.
What is the InChIKey of 4-[2-[3-tert-butyl-4-[ethyl(methoxycarbonyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid?
The InChIKey is ZOLANHMCIMORGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O7/c1-6-25(22(29)31-5)19-10-7-14(11-17(19)23(2,3)4)18(24-30)13-32-15-8-9-16(21(27)28)20(26)12-15/h7-12,26,30H,6,13H2,1-5H3,(H,27,28).
What are the key properties of 4-[2-[3-tert-butyl-4-[ethyl(methoxycarbonyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid?
4-[2-[3-tert-butyl-4-[ethyl(methoxycarbonyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid has a molecular weight of 444.48 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-tert-butyl-4-[ethyl(methoxycarbonyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid is sourced from PubChem (CID 87302507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).