ethyl 4-[(3-amino-5-tert-butyl-2-hydroxyphenyl)-hydroxymethyl]benzoate

C20H25NO4 — CID 70556076

IUPACethyl 4-[(3-amino-5-tert-butyl-2-hydroxyphenyl)-hydroxymethyl]benzoate
SMILESCCOC(=O)c1ccc(C(O)c2cc(C(C)(C)C)cc(N)c2O)cc1
InChIInChI=1S/C20H25NO4/c1-5-25-19(24)13-8-6-12(7-9-13)17(22)15-10-14(20(2,3)4)11-16(21)18(15)23/h6-11,17,22-23H,5,21H2,1-4H3
InChIKeySZCWTEPPBHNFCW-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.53
Rot. Bonds4

About ethyl 4-[(3-amino-5-tert-butyl-2-hydroxyphenyl)-hydroxymethyl]benzoate

ethyl 4-[(3-amino-5-tert-butyl-2-hydroxyphenyl)-hydroxymethyl]benzoate (PubChem CID 70556076) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is ethyl 4-[(3-amino-5-tert-butyl-2-hydroxyphenyl)-hydroxymethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-amino-5-tert-butyl-2-hydroxyphenyl)-hydroxymethyl]benzoate
PubChem CID70556076
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Nameethyl 4-[(3-amino-5-tert-butyl-2-hydroxyphenyl)-hydroxymethyl]benzoate
SMILESCCOC(=O)c1ccc(C(O)c2cc(C(C)(C)C)cc(N)c2O)cc1
InChIInChI=1S/C20H25NO4/c1-5-25-19(24)13-8-6-12(7-9-13)17(22)15-10-14(20(2,3)4)11-16(21)18(15)23/h6-11,17,22-23H,5,21H2,1-4H3
InChIKeySZCWTEPPBHNFCW-UHFFFAOYSA-N
XLogP3.53
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[hydroxy-(4-methylphenyl)methyl]benzoate
CID 138971712
ethyl 4-(1-amino-2,2-dimethylpropyl)benzoate
CID 58417255
ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate
CID 58417508
ethyl 4-(1-hydroxybutyl)benzoate
CID 67981039
2-amino-4-tert-butyl-6-(1-hydroxybutyl)phenol
CID 70556409
ethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)benzoate
CID 11068212
ethyl 3-amino-5-tert-butylbenzoate
CID 66733097
ethyl 4-(1,2-dihydroxy-3-sulfanylpropyl)benzoate
CID 170821025
ethyl 4-[4-(1-hydroxyethyl)phenyl]benzoate
CID 14425758
ethyl 4-aminobenzoate
CID 2337
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate
CID 171867019

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-amino-5-tert-butyl-2-hydroxyphenyl)-hydroxymethyl]benzoate?
The IUPAC name of ethyl 4-[(3-amino-5-tert-butyl-2-hydroxyphenyl)-hydroxymethyl]benzoate (CID 70556076) is ethyl 4-[(3-amino-5-tert-butyl-2-hydroxyphenyl)-hydroxymethyl]benzoate.
What is the SMILES notation for ethyl 4-[(3-amino-5-tert-butyl-2-hydroxyphenyl)-hydroxymethyl]benzoate?
The canonical SMILES for ethyl 4-[(3-amino-5-tert-butyl-2-hydroxyphenyl)-hydroxymethyl]benzoate is CCOC(=O)c1ccc(C(O)c2cc(C(C)(C)C)cc(N)c2O)cc1.
What is the InChIKey of ethyl 4-[(3-amino-5-tert-butyl-2-hydroxyphenyl)-hydroxymethyl]benzoate?
The InChIKey is SZCWTEPPBHNFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-5-25-19(24)13-8-6-12(7-9-13)17(22)15-10-14(20(2,3)4)11-16(21)18(15)23/h6-11,17,22-23H,5,21H2,1-4H3.
What are the key properties of ethyl 4-[(3-amino-5-tert-butyl-2-hydroxyphenyl)-hydroxymethyl]benzoate?
ethyl 4-[(3-amino-5-tert-butyl-2-hydroxyphenyl)-hydroxymethyl]benzoate has a molecular weight of 343.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-amino-5-tert-butyl-2-hydroxyphenyl)-hydroxymethyl]benzoate is sourced from PubChem (CID 70556076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).