(E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

C24H27NO6 — CID 6433971

IUPAC(E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2c(OCCN(C)C)c(OC)c3occc3c2OC)cc1
InChIInChI=1S/C24H27NO6/c1-25(2)13-15-31-23-20(19(26)11-8-16-6-9-17(27-3)10-7-16)21(28-4)18-12-14-30-22(18)24(23)29-5/h6-12,14H,13,15H2,1-5H3/b11-8+
InChIKeyWKEFCGWXBSXUOD-DHZHZOJOSA-N
MW425.48 g/mol
LogP4.30
Rot. Bonds10

About (E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 6433971) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is (E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID6433971
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name(E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2c(OCCN(C)C)c(OC)c3occc3c2OC)cc1
InChIInChI=1S/C24H27NO6/c1-25(2)13-15-31-23-20(19(26)11-8-16-6-9-17(27-3)10-7-16)21(28-4)18-12-14-30-22(18)24(23)29-5/h6-12,14H,13,15H2,1-5H3/b11-8+
InChIKeyWKEFCGWXBSXUOD-DHZHZOJOSA-N
XLogP4.30
TPSA70.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 6433971) is (E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2c(OCCN(C)C)c(OC)c3occc3c2OC)cc1.
What is the InChIKey of (E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is WKEFCGWXBSXUOD-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H27NO6/c1-25(2)13-15-31-23-20(19(26)11-8-16-6-9-17(27-3)10-7-16)21(28-4)18-12-14-30-22(18)24(23)29-5/h6-12,14H,13,15H2,1-5H3/b11-8+.
What are the key properties of (E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 425.48 g/mol, XLogP of 4.30, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6433971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).