[4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate

C25H25NO5 — CID 13080818

IUPAC[4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
SMILESCNCC(O)c1ccc(OC(=O)c2ccc(C)cc2)c(OC(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C25H25NO5/c1-16-4-8-18(9-5-16)24(28)30-22-13-12-20(21(27)15-26-3)14-23(22)31-25(29)19-10-6-17(2)7-11-19/h4-14,21,26-27H,15H2,1-3H3
InChIKeyWJFCJMTUIMASAT-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.99
Rot. Bonds7

About [4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate

[4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate (PubChem CID 13080818) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is [4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
PubChem CID13080818
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name[4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
SMILESCNCC(O)c1ccc(OC(=O)c2ccc(C)cc2)c(OC(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C25H25NO5/c1-16-4-8-18(9-5-16)24(28)30-22-13-12-20(21(27)15-26-3)14-23(22)31-25(29)19-10-6-17(2)7-11-19/h4-14,21,26-27H,15H2,1-3H3
InChIKeyWJFCJMTUIMASAT-UHFFFAOYSA-N
XLogP3.99
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-chloro-1-hydroxyethyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 12800316
[2-(2,2-dichloroacetyl)oxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dichloroacetate
CID 134501095
[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 163203538
[4-[1-chloro-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate;hydrochloride
CID 19880708
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4,4-dimethylpentanoyloxy)phenyl] 4-methylbenzoate;hydrochloride
CID 70555563
1-[3,4-bis(4-methylphenoxy)phenyl]-2-(methylamino)ethanol
CID 70603684
[4-[2-(dibenzylamino)-1-hydroxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 13080845
[4-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70582582
[4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 13080825
[4-(3-amino-2-ethyl-1-hydroxy-4,4-dimethylpentyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70582576
[4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70552294
2-[2-(carboxymethoxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenoxy]acetic acid
CID 70059281

Frequently Asked Questions

What is the IUPAC name of [4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate?
The IUPAC name of [4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate (CID 13080818) is [4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate?
The canonical SMILES for [4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate is CNCC(O)c1ccc(OC(=O)c2ccc(C)cc2)c(OC(=O)c2ccc(C)cc2)c1.
What is the InChIKey of [4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate?
The InChIKey is WJFCJMTUIMASAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5/c1-16-4-8-18(9-5-16)24(28)30-22-13-12-20(21(27)15-26-3)14-23(22)31-25(29)19-10-6-17(2)7-11-19/h4-14,21,26-27H,15H2,1-3H3.
What are the key properties of [4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate?
[4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate has a molecular weight of 419.48 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 13080818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).