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

C24H30N2O7 — CID 73085368

IUPAC4-[2-[3-tert-butyl-4-[ethoxycarbonyl(ethyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
SMILESCCOC(=O)N(CC)c1ccc(C(COc2ccc(C(=O)O)c(O)c2)=NO)cc1C(C)(C)C
InChIInChI=1S/C24H30N2O7/c1-6-26(23(30)32-7-2)20-11-8-15(12-18(20)24(3,4)5)19(25-31)14-33-16-9-10-17(22(28)29)21(27)13-16/h8-13,27,31H,6-7,14H2,1-5H3,(H,28,29)
InChIKeyFSGCZFGDAIXSCE-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.63
Rot. Bonds8

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

4-[2-[3-tert-butyl-4-[ethoxycarbonyl(ethyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid (PubChem CID 73085368) has the molecular formula C24H30N2O7 and a molecular weight of 458.51 g/mol. Its IUPAC name is 4-[2-[3-tert-butyl-4-[ethoxycarbonyl(ethyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[2-[3-tert-butyl-4-[ethoxycarbonyl(ethyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
PubChem CID73085368
Molecular FormulaC24H30N2O7
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC Name4-[2-[3-tert-butyl-4-[ethoxycarbonyl(ethyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
SMILESCCOC(=O)N(CC)c1ccc(C(COc2ccc(C(=O)O)c(O)c2)=NO)cc1C(C)(C)C
InChIInChI=1S/C24H30N2O7/c1-6-26(23(30)32-7-2)20-11-8-15(12-18(20)24(3,4)5)19(25-31)14-33-16-9-10-17(22(28)29)21(27)13-16/h8-13,27,31H,6-7,14H2,1-5H3,(H,28,29)
InChIKeyFSGCZFGDAIXSCE-UHFFFAOYSA-N
XLogP4.63
TPSA128.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.63
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-[ethyl(methoxycarbonyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
CID 87302507
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
ethyl 4-[(2E)-2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate
CID 11464903
methyl 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoate
CID 86609833
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
4-[3-tert-butyl-3-(2-hydroxyethyl)-4,4-dimethyl-2-oxopentoxy]-2-hydroxybenzoic acid
CID 139887209
4-ethoxycarbonyl-2-hydroxybenzoic acid
CID 51063880
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-[ethoxycarbonyl(ethyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid?
The IUPAC name of 4-[2-[3-tert-butyl-4-[ethoxycarbonyl(ethyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid (CID 73085368) is 4-[2-[3-tert-butyl-4-[ethoxycarbonyl(ethyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[2-[3-tert-butyl-4-[ethoxycarbonyl(ethyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[2-[3-tert-butyl-4-[ethoxycarbonyl(ethyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid is CCOC(=O)N(CC)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-[ethoxycarbonyl(ethyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid?
The InChIKey is FSGCZFGDAIXSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O7/c1-6-26(23(30)32-7-2)20-11-8-15(12-18(20)24(3,4)5)19(25-31)14-33-16-9-10-17(22(28)29)21(27)13-16/h8-13,27,31H,6-7,14H2,1-5H3,(H,28,29).
What are the key properties of 4-[2-[3-tert-butyl-4-[ethoxycarbonyl(ethyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid?
4-[2-[3-tert-butyl-4-[ethoxycarbonyl(ethyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid has a molecular weight of 458.51 g/mol, XLogP of 4.63, 8 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-[ethoxycarbonyl(ethyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid is sourced from PubChem (CID 73085368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).