[5-(diethylamino)-2-[5-(dimethylamino)-3-oxo-1H-2-benzofuran-1-yl]phenyl] acetate

C22H26N2O4 — CID 23167522

IUPAC[5-(diethylamino)-2-[5-(dimethylamino)-3-oxo-1H-2-benzofuran-1-yl]phenyl] acetate
SMILESCCN(CC)c1ccc(C2OC(=O)c3cc(N(C)C)ccc32)c(OC(C)=O)c1
InChIInChI=1S/C22H26N2O4/c1-6-24(7-2)16-9-11-18(20(13-16)27-14(3)25)21-17-10-8-15(23(4)5)12-19(17)22(26)28-21/h8-13,21H,6-7H2,1-5H3
InChIKeyYCAHBWCOKSSRME-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.78
Rot. Bonds6

About [5-(diethylamino)-2-[5-(dimethylamino)-3-oxo-1H-2-benzofuran-1-yl]phenyl] acetate

[5-(diethylamino)-2-[5-(dimethylamino)-3-oxo-1H-2-benzofuran-1-yl]phenyl] acetate (PubChem CID 23167522) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is [5-(diethylamino)-2-[5-(dimethylamino)-3-oxo-1H-2-benzofuran-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[5-(diethylamino)-2-[5-(dimethylamino)-3-oxo-1H-2-benzofuran-1-yl]phenyl] acetate
PubChem CID23167522
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name[5-(diethylamino)-2-[5-(dimethylamino)-3-oxo-1H-2-benzofuran-1-yl]phenyl] acetate
SMILESCCN(CC)c1ccc(C2OC(=O)c3cc(N(C)C)ccc32)c(OC(C)=O)c1
InChIInChI=1S/C22H26N2O4/c1-6-24(7-2)16-9-11-18(20(13-16)27-14(3)25)21-17-10-8-15(23(4)5)12-19(17)22(26)28-21/h8-13,21H,6-7H2,1-5H3
InChIKeyYCAHBWCOKSSRME-UHFFFAOYSA-N
XLogP3.78
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(diethylamino)-2-[5-(dimethylamino)-3-oxo-1H-2-benzofuran-1-yl]phenyl] acetate?
The IUPAC name of [5-(diethylamino)-2-[5-(dimethylamino)-3-oxo-1H-2-benzofuran-1-yl]phenyl] acetate (CID 23167522) is [5-(diethylamino)-2-[5-(dimethylamino)-3-oxo-1H-2-benzofuran-1-yl]phenyl] acetate.
What is the SMILES notation for [5-(diethylamino)-2-[5-(dimethylamino)-3-oxo-1H-2-benzofuran-1-yl]phenyl] acetate?
The canonical SMILES for [5-(diethylamino)-2-[5-(dimethylamino)-3-oxo-1H-2-benzofuran-1-yl]phenyl] acetate is CCN(CC)c1ccc(C2OC(=O)c3cc(N(C)C)ccc32)c(OC(C)=O)c1.
What is the InChIKey of [5-(diethylamino)-2-[5-(dimethylamino)-3-oxo-1H-2-benzofuran-1-yl]phenyl] acetate?
The InChIKey is YCAHBWCOKSSRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-6-24(7-2)16-9-11-18(20(13-16)27-14(3)25)21-17-10-8-15(23(4)5)12-19(17)22(26)28-21/h8-13,21H,6-7H2,1-5H3.
What are the key properties of [5-(diethylamino)-2-[5-(dimethylamino)-3-oxo-1H-2-benzofuran-1-yl]phenyl] acetate?
[5-(diethylamino)-2-[5-(dimethylamino)-3-oxo-1H-2-benzofuran-1-yl]phenyl] acetate has a molecular weight of 382.46 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylamino)-2-[5-(dimethylamino)-3-oxo-1H-2-benzofuran-1-yl]phenyl] acetate is sourced from PubChem (CID 23167522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).