methyl 2-acetyloxy-5-[2-(4-phenylphenoxy)ethylamino]benzoate

C24H23NO5 — CID 142685265

IUPACmethyl 2-acetyloxy-5-[2-(4-phenylphenoxy)ethylamino]benzoate
SMILESCOC(=O)c1cc(NCCOc2ccc(-c3ccccc3)cc2)ccc1OC(C)=O
InChIInChI=1S/C24H23NO5/c1-17(26)30-23-13-10-20(16-22(23)24(27)28-2)25-14-15-29-21-11-8-19(9-12-21)18-6-4-3-5-7-18/h3-13,16,25H,14-15H2,1-2H3
InChIKeyHYWIXOCUMRUOKA-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.56
Rot. Bonds8

About methyl 2-acetyloxy-5-[2-(4-phenylphenoxy)ethylamino]benzoate

methyl 2-acetyloxy-5-[2-(4-phenylphenoxy)ethylamino]benzoate (PubChem CID 142685265) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl 2-acetyloxy-5-[2-(4-phenylphenoxy)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-5-[2-(4-phenylphenoxy)ethylamino]benzoate
PubChem CID142685265
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Namemethyl 2-acetyloxy-5-[2-(4-phenylphenoxy)ethylamino]benzoate
SMILESCOC(=O)c1cc(NCCOc2ccc(-c3ccccc3)cc2)ccc1OC(C)=O
InChIInChI=1S/C24H23NO5/c1-17(26)30-23-13-10-20(16-22(23)24(27)28-2)25-14-15-29-21-11-8-19(9-12-21)18-6-4-3-5-7-18/h3-13,16,25H,14-15H2,1-2H3
InChIKeyHYWIXOCUMRUOKA-UHFFFAOYSA-N
XLogP4.56
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxy-5-[2-(4-bromophenoxy)ethylamino]benzoic acid;methoxymethane
CID 69402341
2-acetyloxy-5-(3-phenoxypropylamino)benzoic acid
CID 69401994
methyl 2-acetyloxy-5-[2-(2,4-dichlorophenoxy)ethylamino]benzoate
CID 69402138
methyl 2-acetyloxy-5-[2-(2-methylphenyl)ethylamino]benzoate
CID 142683921
methyl 2-acetyloxy-5-[2-(3,5-difluorophenyl)ethylamino]benzoate
CID 142683865
methyl 2-acetyloxy-5-methoxybenzoate
CID 131843602
methyl 2-[2-(4-phenylphenoxy)acetyl]oxybenzoate
CID 23011279
methyl 2-acetyloxy-5-[2-(4-nitrophenyl)ethylamino]benzoate
CID 69402514
methyl 3,5-bis[3-(4-phenylphenoxy)propoxy]benzoate
CID 15233464
methyl 3-(3-phenoxypropylamino)benzoate
CID 82096562
methyl 2-(2,5-diacetyloxybenzoyl)benzoate
CID 67632321
methyl 2-acetyloxy-4-butoxybenzoate
CID 46841949

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-5-[2-(4-phenylphenoxy)ethylamino]benzoate?
The IUPAC name of methyl 2-acetyloxy-5-[2-(4-phenylphenoxy)ethylamino]benzoate (CID 142685265) is methyl 2-acetyloxy-5-[2-(4-phenylphenoxy)ethylamino]benzoate.
What is the SMILES notation for methyl 2-acetyloxy-5-[2-(4-phenylphenoxy)ethylamino]benzoate?
The canonical SMILES for methyl 2-acetyloxy-5-[2-(4-phenylphenoxy)ethylamino]benzoate is COC(=O)c1cc(NCCOc2ccc(-c3ccccc3)cc2)ccc1OC(C)=O.
What is the InChIKey of methyl 2-acetyloxy-5-[2-(4-phenylphenoxy)ethylamino]benzoate?
The InChIKey is HYWIXOCUMRUOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5/c1-17(26)30-23-13-10-20(16-22(23)24(27)28-2)25-14-15-29-21-11-8-19(9-12-21)18-6-4-3-5-7-18/h3-13,16,25H,14-15H2,1-2H3.
What are the key properties of methyl 2-acetyloxy-5-[2-(4-phenylphenoxy)ethylamino]benzoate?
methyl 2-acetyloxy-5-[2-(4-phenylphenoxy)ethylamino]benzoate has a molecular weight of 405.45 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-5-[2-(4-phenylphenoxy)ethylamino]benzoate is sourced from PubChem (CID 142685265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).