methyl 2-acetyloxy-5-[2-(3,5-difluorophenyl)ethylamino]benzoate

C18H17F2NO4 — CID 142683865

IUPACmethyl 2-acetyloxy-5-[2-(3,5-difluorophenyl)ethylamino]benzoate
SMILESCOC(=O)c1cc(NCCc2cc(F)cc(F)c2)ccc1OC(C)=O
InChIInChI=1S/C18H17F2NO4/c1-11(22)25-17-4-3-15(10-16(17)18(23)24-2)21-6-5-12-7-13(19)9-14(20)8-12/h3-4,7-10,21H,5-6H2,1-2H3
InChIKeyQCLAQIFSIXGIJO-UHFFFAOYSA-N
MW349.33 g/mol
LogP3.33
Rot. Bonds6

About methyl 2-acetyloxy-5-[2-(3,5-difluorophenyl)ethylamino]benzoate

methyl 2-acetyloxy-5-[2-(3,5-difluorophenyl)ethylamino]benzoate (PubChem CID 142683865) has the molecular formula C18H17F2NO4 and a molecular weight of 349.33 g/mol. Its IUPAC name is methyl 2-acetyloxy-5-[2-(3,5-difluorophenyl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-5-[2-(3,5-difluorophenyl)ethylamino]benzoate
PubChem CID142683865
Molecular FormulaC18H17F2NO4
Molecular Weight349.33 g/mol
Exact Mass349.11
IUPAC Namemethyl 2-acetyloxy-5-[2-(3,5-difluorophenyl)ethylamino]benzoate
SMILESCOC(=O)c1cc(NCCc2cc(F)cc(F)c2)ccc1OC(C)=O
InChIInChI=1S/C18H17F2NO4/c1-11(22)25-17-4-3-15(10-16(17)18(23)24-2)21-6-5-12-7-13(19)9-14(20)8-12/h3-4,7-10,21H,5-6H2,1-2H3
InChIKeyQCLAQIFSIXGIJO-UHFFFAOYSA-N
XLogP3.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-acetyloxy-5-[2-(4-nitrophenyl)ethylamino]benzoate
CID 69402514
methyl 2-acetyloxy-5-[2-(2-methylphenyl)ethylamino]benzoate
CID 142683921
methyl 2-acetyloxy-5-[2-(2,4-dichlorophenoxy)ethylamino]benzoate
CID 69402138
methyl 2-acetyloxy-5-[2-(4-phenylphenoxy)ethylamino]benzoate
CID 142685265
methyl 2-acetyloxy-5-[[2-[5-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]benzoate
CID 142683884
methyl 2-acetyloxy-5-methoxybenzoate
CID 131843602
2-acetyloxy-5-[2-(4-bromophenoxy)ethylamino]benzoic acid;methoxymethane
CID 69402341
2-acetyloxy-5-(3-phenoxypropylamino)benzoic acid
CID 69401994
methyl 2-[3-(3-fluorophenyl)propanoyloxy]-5-methylbenzoate
CID 86890072
methyl 2-acetyloxy-5-[(2,5-dimethoxyphenyl)methoxy]benzoate
CID 54212721
5-[2-(3,5-difluorophenyl)ethylamino]pyridine-2-carboxylic acid
CID 115490672
methyl 2-fluoro-5-(pentylamino)benzoate
CID 43715336

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-5-[2-(3,5-difluorophenyl)ethylamino]benzoate?
The IUPAC name of methyl 2-acetyloxy-5-[2-(3,5-difluorophenyl)ethylamino]benzoate (CID 142683865) is methyl 2-acetyloxy-5-[2-(3,5-difluorophenyl)ethylamino]benzoate.
What is the SMILES notation for methyl 2-acetyloxy-5-[2-(3,5-difluorophenyl)ethylamino]benzoate?
The canonical SMILES for methyl 2-acetyloxy-5-[2-(3,5-difluorophenyl)ethylamino]benzoate is COC(=O)c1cc(NCCc2cc(F)cc(F)c2)ccc1OC(C)=O.
What is the InChIKey of methyl 2-acetyloxy-5-[2-(3,5-difluorophenyl)ethylamino]benzoate?
The InChIKey is QCLAQIFSIXGIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO4/c1-11(22)25-17-4-3-15(10-16(17)18(23)24-2)21-6-5-12-7-13(19)9-14(20)8-12/h3-4,7-10,21H,5-6H2,1-2H3.
What are the key properties of methyl 2-acetyloxy-5-[2-(3,5-difluorophenyl)ethylamino]benzoate?
methyl 2-acetyloxy-5-[2-(3,5-difluorophenyl)ethylamino]benzoate has a molecular weight of 349.33 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-5-[2-(3,5-difluorophenyl)ethylamino]benzoate is sourced from PubChem (CID 142683865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).