[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone

C24H25NO4 — CID 90815708

IUPAC[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone
SMILESCCN(CC)c1ccc2cc(C(=O)C3=COC=C(CC4=CC=CCC4)O3)oc2c1
InChIInChI=1S/C24H25NO4/c1-3-25(4-2)19-11-10-18-13-22(29-21(18)14-19)24(26)23-16-27-15-20(28-23)12-17-8-6-5-7-9-17/h5-6,8,10-11,13-16H,3-4,7,9,12H2,1-2H3
InChIKeyKGWTZKWVVJBTAC-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.86
Rot. Bonds7

About [6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone

[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone (PubChem CID 90815708) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is [6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone
PubChem CID90815708
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone
SMILESCCN(CC)c1ccc2cc(C(=O)C3=COC=C(CC4=CC=CCC4)O3)oc2c1
InChIInChI=1S/C24H25NO4/c1-3-25(4-2)19-11-10-18-13-22(29-21(18)14-19)24(26)23-16-27-15-20(28-23)12-17-8-6-5-7-9-17/h5-6,8,10-11,13-16H,3-4,7,9,12H2,1-2H3
InChIKeyKGWTZKWVVJBTAC-UHFFFAOYSA-N
XLogP5.86
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone?
The IUPAC name of [6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone (CID 90815708) is [6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone.
What is the SMILES notation for [6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone?
The canonical SMILES for [6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone is CCN(CC)c1ccc2cc(C(=O)C3=COC=C(CC4=CC=CCC4)O3)oc2c1.
What is the InChIKey of [6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone?
The InChIKey is KGWTZKWVVJBTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-3-25(4-2)19-11-10-18-13-22(29-21(18)14-19)24(26)23-16-27-15-20(28-23)12-17-8-6-5-7-9-17/h5-6,8,10-11,13-16H,3-4,7,9,12H2,1-2H3.
What are the key properties of [6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone?
[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone has a molecular weight of 391.47 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 90815708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).