methyl 4-[(2Z)-2-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-2-hydroxyiminoethoxy]-2-hydroxybenzoate

C24H30N2O5 — CID 87769568

IUPACmethyl 4-[(2Z)-2-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-2-hydroxyiminoethoxy]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(OC/C(=N\O)c2ccc(N3CCCC3)c(C(C)(C)C)c2)cc1O
InChIInChI=1S/C24H30N2O5/c1-24(2,3)19-13-16(7-10-21(19)26-11-5-6-12-26)20(25-29)15-31-17-8-9-18(22(27)14-17)23(28)30-4/h7-10,13-14,27,29H,5-6,11-12,15H2,1-4H3/b25-20+
InChIKeyYNTBNPNINAQHQB-LKUDQCMESA-N
MW426.51 g/mol
LogP4.33
Rot. Bonds6

About methyl 4-[(2Z)-2-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-2-hydroxyiminoethoxy]-2-hydroxybenzoate

methyl 4-[(2Z)-2-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-2-hydroxyiminoethoxy]-2-hydroxybenzoate (PubChem CID 87769568) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is methyl 4-[(2Z)-2-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-2-hydroxyiminoethoxy]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(2Z)-2-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-2-hydroxyiminoethoxy]-2-hydroxybenzoate
PubChem CID87769568
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Namemethyl 4-[(2Z)-2-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-2-hydroxyiminoethoxy]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(OC/C(=N\O)c2ccc(N3CCCC3)c(C(C)(C)C)c2)cc1O
InChIInChI=1S/C24H30N2O5/c1-24(2,3)19-13-16(7-10-21(19)26-11-5-6-12-26)20(25-29)15-31-17-8-9-18(22(27)14-17)23(28)30-4/h7-10,13-14,27,29H,5-6,11-12,15H2,1-4H3/b25-20+
InChIKeyYNTBNPNINAQHQB-LKUDQCMESA-N
XLogP4.33
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.33
H-Bond Donors ≤ 52
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

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-[ethyl(methyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
CID 87302808
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-[2-[3-tert-butyl-4-[ethoxycarbonyl(ethyl)amino]phenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
CID 73085368
butyl 2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate
CID 11546969
methyl 2-hydroxy-4-(2-hydroxyethoxy)benzoate
CID 586358
methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 3316729
5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid
CID 168515414
4-[(2E)-2-[4-(diethylamino)-3-propan-2-ylphenyl]-2-hydroxyiminoethoxy]-2-hydroxybenzoic acid
CID 11258088

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2Z)-2-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-2-hydroxyiminoethoxy]-2-hydroxybenzoate?
The IUPAC name of methyl 4-[(2Z)-2-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-2-hydroxyiminoethoxy]-2-hydroxybenzoate (CID 87769568) is methyl 4-[(2Z)-2-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-2-hydroxyiminoethoxy]-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-[(2Z)-2-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-2-hydroxyiminoethoxy]-2-hydroxybenzoate?
The canonical SMILES for methyl 4-[(2Z)-2-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-2-hydroxyiminoethoxy]-2-hydroxybenzoate is COC(=O)c1ccc(OC/C(=N\O)c2ccc(N3CCCC3)c(C(C)(C)C)c2)cc1O.
What is the InChIKey of methyl 4-[(2Z)-2-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-2-hydroxyiminoethoxy]-2-hydroxybenzoate?
The InChIKey is YNTBNPNINAQHQB-LKUDQCMESA-N. The full InChI is InChI=1S/C24H30N2O5/c1-24(2,3)19-13-16(7-10-21(19)26-11-5-6-12-26)20(25-29)15-31-17-8-9-18(22(27)14-17)23(28)30-4/h7-10,13-14,27,29H,5-6,11-12,15H2,1-4H3/b25-20+.
What are the key properties of methyl 4-[(2Z)-2-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-2-hydroxyiminoethoxy]-2-hydroxybenzoate?
methyl 4-[(2Z)-2-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-2-hydroxyiminoethoxy]-2-hydroxybenzoate has a molecular weight of 426.51 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2Z)-2-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-2-hydroxyiminoethoxy]-2-hydroxybenzoate is sourced from PubChem (CID 87769568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).