(5-acetyl-2-ethoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate

C20H21NO6 — CID 8678567

IUPAC(5-acetyl-2-ethoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C20H21NO6/c1-3-25-18-9-6-15(13(2)22)10-16(18)11-27-20(24)14-4-7-17(8-5-14)26-12-19(21)23/h4-10H,3,11-12H2,1-2H3,(H2,21,23)
InChIKeyFDRBIMMZFJIKLX-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.51
Rot. Bonds9

About (5-acetyl-2-ethoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate

(5-acetyl-2-ethoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate (PubChem CID 8678567) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is (5-acetyl-2-ethoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name(5-acetyl-2-ethoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
PubChem CID8678567
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name(5-acetyl-2-ethoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C20H21NO6/c1-3-25-18-9-6-15(13(2)22)10-16(18)11-27-20(24)14-4-7-17(8-5-14)26-12-19(21)23/h4-10H,3,11-12H2,1-2H3,(H2,21,23)
InChIKeyFDRBIMMZFJIKLX-UHFFFAOYSA-N
XLogP2.51
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678507
(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate
CID 2630514
(5-acetyl-2-ethoxyphenyl)methyl 3,5-dimethoxybenzoate
CID 2629792
(5-acetyl-2-ethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 9141014
1-[3-[(4-chlorophenoxy)methyl]-4-ethoxyphenyl]ethanone
CID 60627754
(5-acetyl-2-ethoxyphenyl)methyl 2-[(4-butoxybenzoyl)amino]acetate
CID 29191315
2-O-[(5-acetyl-2-ethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2633470
(5-acetyl-2-ethoxyphenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204550
(5-acetyl-2-methoxyphenyl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253721
(5-acetyl-2-ethoxyphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2639458
(5-acetyl-2-ethoxyphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2633491
(5-acetyl-2-methoxyphenyl)methyl pyridine-4-carboxylate
CID 2626045

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate (CID 8678567) is (5-acetyl-2-ethoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for (5-acetyl-2-ethoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for (5-acetyl-2-ethoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate is CCOc1ccc(C(C)=O)cc1COC(=O)c1ccc(OCC(N)=O)cc1.
What is the InChIKey of (5-acetyl-2-ethoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is FDRBIMMZFJIKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-3-25-18-9-6-15(13(2)22)10-16(18)11-27-20(24)14-4-7-17(8-5-14)26-12-19(21)23/h4-10H,3,11-12H2,1-2H3,(H2,21,23).
What are the key properties of (5-acetyl-2-ethoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate?
(5-acetyl-2-ethoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 371.39 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-ethoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 8678567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).