8-[2-(diethylamino)ethoxy]-3-ethoxy-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one

C26H31NO4 — CID 54584802

IUPAC8-[2-(diethylamino)ethoxy]-3-ethoxy-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one
SMILESCCOc1ccc2c3c(oc2c1)C(C)(C)c1cc(OCCN(CC)CC)ccc1C3=O
InChIInChI=1S/C26H31NO4/c1-6-27(7-2)13-14-30-17-9-11-19-21(15-17)26(4,5)25-23(24(19)28)20-12-10-18(29-8-3)16-22(20)31-25/h9-12,15-16H,6-8,13-14H2,1-5H3
InChIKeyMVRHUUSYWROLBH-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.42
Rot. Bonds8

About 8-[2-(diethylamino)ethoxy]-3-ethoxy-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one

8-[2-(diethylamino)ethoxy]-3-ethoxy-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one (PubChem CID 54584802) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 8-[2-(diethylamino)ethoxy]-3-ethoxy-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one.

Molecular Properties

Compound Name8-[2-(diethylamino)ethoxy]-3-ethoxy-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one
PubChem CID54584802
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name8-[2-(diethylamino)ethoxy]-3-ethoxy-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one
SMILESCCOc1ccc2c3c(oc2c1)C(C)(C)c1cc(OCCN(CC)CC)ccc1C3=O
InChIInChI=1S/C26H31NO4/c1-6-27(7-2)13-14-30-17-9-11-19-21(15-17)26(4,5)25-23(24(19)28)20-12-10-18(29-8-3)16-22(20)31-25/h9-12,15-16H,6-8,13-14H2,1-5H3
InChIKeyMVRHUUSYWROLBH-UHFFFAOYSA-N
XLogP5.42
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(diethylamino)ethoxy]-3-ethoxy-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one?
The IUPAC name of 8-[2-(diethylamino)ethoxy]-3-ethoxy-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one (CID 54584802) is 8-[2-(diethylamino)ethoxy]-3-ethoxy-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one.
What is the SMILES notation for 8-[2-(diethylamino)ethoxy]-3-ethoxy-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one?
The canonical SMILES for 8-[2-(diethylamino)ethoxy]-3-ethoxy-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one is CCOc1ccc2c3c(oc2c1)C(C)(C)c1cc(OCCN(CC)CC)ccc1C3=O.
What is the InChIKey of 8-[2-(diethylamino)ethoxy]-3-ethoxy-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one?
The InChIKey is MVRHUUSYWROLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-6-27(7-2)13-14-30-17-9-11-19-21(15-17)26(4,5)25-23(24(19)28)20-12-10-18(29-8-3)16-22(20)31-25/h9-12,15-16H,6-8,13-14H2,1-5H3.
What are the key properties of 8-[2-(diethylamino)ethoxy]-3-ethoxy-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one?
8-[2-(diethylamino)ethoxy]-3-ethoxy-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one has a molecular weight of 421.54 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(diethylamino)ethoxy]-3-ethoxy-6,6-dimethylnaphtho[3,2-b][1]benzofuran-11-one is sourced from PubChem (CID 54584802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).