[1-[4-(diethylamino)-2-ethoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate

C22H25NO5 — CID 19795572

IUPAC[1-[4-(diethylamino)-2-ethoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate
SMILESCCOc1cc(N(CC)CC)ccc1C1(OC(C)=O)OC(=O)c2ccccc21
InChIInChI=1S/C22H25NO5/c1-5-23(6-2)16-12-13-19(20(14-16)26-7-3)22(27-15(4)24)18-11-9-8-10-17(18)21(25)28-22/h8-14H,5-7H2,1-4H3
InChIKeyNAMKIAOVTFREKI-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.87
Rot. Bonds7

About [1-[4-(diethylamino)-2-ethoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate

[1-[4-(diethylamino)-2-ethoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate (PubChem CID 19795572) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is [1-[4-(diethylamino)-2-ethoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate.

Molecular Properties

Compound Name[1-[4-(diethylamino)-2-ethoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate
PubChem CID19795572
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name[1-[4-(diethylamino)-2-ethoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate
SMILESCCOc1cc(N(CC)CC)ccc1C1(OC(C)=O)OC(=O)c2ccccc21
InChIInChI=1S/C22H25NO5/c1-5-23(6-2)16-12-13-19(20(14-16)26-7-3)22(27-15(4)24)18-11-9-8-10-17(18)21(25)28-22/h8-14H,5-7H2,1-4H3
InChIKeyNAMKIAOVTFREKI-UHFFFAOYSA-N
XLogP3.87
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(diethylamino)-2-ethoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate?
The IUPAC name of [1-[4-(diethylamino)-2-ethoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate (CID 19795572) is [1-[4-(diethylamino)-2-ethoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate.
What is the SMILES notation for [1-[4-(diethylamino)-2-ethoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate?
The canonical SMILES for [1-[4-(diethylamino)-2-ethoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate is CCOc1cc(N(CC)CC)ccc1C1(OC(C)=O)OC(=O)c2ccccc21.
What is the InChIKey of [1-[4-(diethylamino)-2-ethoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate?
The InChIKey is NAMKIAOVTFREKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-5-23(6-2)16-12-13-19(20(14-16)26-7-3)22(27-15(4)24)18-11-9-8-10-17(18)21(25)28-22/h8-14H,5-7H2,1-4H3.
What are the key properties of [1-[4-(diethylamino)-2-ethoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate?
[1-[4-(diethylamino)-2-ethoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate has a molecular weight of 383.44 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(diethylamino)-2-ethoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate is sourced from PubChem (CID 19795572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).