[2,6-diacetyl-3-(2-aminoethoxy)phenyl] 2-phenylmethoxyacetate

C21H23NO6 — CID 139665936

IUPAC[2,6-diacetyl-3-(2-aminoethoxy)phenyl] 2-phenylmethoxyacetate
SMILESCC(=O)c1ccc(OCCN)c(C(C)=O)c1OC(=O)COCc1ccccc1
InChIInChI=1S/C21H23NO6/c1-14(23)17-8-9-18(27-11-10-22)20(15(2)24)21(17)28-19(25)13-26-12-16-6-4-3-5-7-16/h3-9H,10-13,22H2,1-2H3
InChIKeyQRNIUGXDLLSZMX-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.55
Rot. Bonds10

About [2,6-diacetyl-3-(2-aminoethoxy)phenyl] 2-phenylmethoxyacetate

[2,6-diacetyl-3-(2-aminoethoxy)phenyl] 2-phenylmethoxyacetate (PubChem CID 139665936) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is [2,6-diacetyl-3-(2-aminoethoxy)phenyl] 2-phenylmethoxyacetate.

Molecular Properties

Compound Name[2,6-diacetyl-3-(2-aminoethoxy)phenyl] 2-phenylmethoxyacetate
PubChem CID139665936
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name[2,6-diacetyl-3-(2-aminoethoxy)phenyl] 2-phenylmethoxyacetate
SMILESCC(=O)c1ccc(OCCN)c(C(C)=O)c1OC(=O)COCc1ccccc1
InChIInChI=1S/C21H23NO6/c1-14(23)17-8-9-18(27-11-10-22)20(15(2)24)21(17)28-19(25)13-26-12-16-6-4-3-5-7-16/h3-9H,10-13,22H2,1-2H3
InChIKeyQRNIUGXDLLSZMX-UHFFFAOYSA-N
XLogP2.55
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis[3-acetyl-2,4-bis(phenylmethoxy)phenyl]iodanium
CID 23031244
1-[2-phenylmethoxy-4-(phenylmethoxymethyl)phenyl]ethanone
CID 147786681
ethyl 3-acetyl-2-bromo-6-phenylmethoxybenzoate
CID 91863483
ethane;2-phenylmethoxyethanamine
CID 142016503
6-acetyl-2-fluoro-3-phenylmethoxybenzoic acid
CID 91863726
1-(2-bromo-3-iodo-4-phenylmethoxyphenyl)ethanone
CID 91863476
methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate
CID 91864043
ethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate
CID 91864126
acetic acid;phenylmethoxymethylbenzene
CID 175214238
1-(3,4-dichloro-2-phenylmethoxyphenyl)ethanone
CID 14203026
ethyl 6-acetyl-2-fluoro-3-phenylmethoxybenzoate
CID 91864113
benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate
CID 11045191

Frequently Asked Questions

What is the IUPAC name of [2,6-diacetyl-3-(2-aminoethoxy)phenyl] 2-phenylmethoxyacetate?
The IUPAC name of [2,6-diacetyl-3-(2-aminoethoxy)phenyl] 2-phenylmethoxyacetate (CID 139665936) is [2,6-diacetyl-3-(2-aminoethoxy)phenyl] 2-phenylmethoxyacetate.
What is the SMILES notation for [2,6-diacetyl-3-(2-aminoethoxy)phenyl] 2-phenylmethoxyacetate?
The canonical SMILES for [2,6-diacetyl-3-(2-aminoethoxy)phenyl] 2-phenylmethoxyacetate is CC(=O)c1ccc(OCCN)c(C(C)=O)c1OC(=O)COCc1ccccc1.
What is the InChIKey of [2,6-diacetyl-3-(2-aminoethoxy)phenyl] 2-phenylmethoxyacetate?
The InChIKey is QRNIUGXDLLSZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-14(23)17-8-9-18(27-11-10-22)20(15(2)24)21(17)28-19(25)13-26-12-16-6-4-3-5-7-16/h3-9H,10-13,22H2,1-2H3.
What are the key properties of [2,6-diacetyl-3-(2-aminoethoxy)phenyl] 2-phenylmethoxyacetate?
[2,6-diacetyl-3-(2-aminoethoxy)phenyl] 2-phenylmethoxyacetate has a molecular weight of 385.42 g/mol, XLogP of 2.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-diacetyl-3-(2-aminoethoxy)phenyl] 2-phenylmethoxyacetate is sourced from PubChem (CID 139665936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).