(E)-1-[4,7-dimethoxy-6-(2-piperidin-1-ium-1-ylethoxy)-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one chloride

C26H30ClNO6 — CID 6434320

IUPAC(E)-1-[4,7-dimethoxy-6-(2-piperidin-1-ium-1-ylethoxy)-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one chloride
SMILESCOc1c(C(=O)/C=C/c2ccccc2O)c(OCC[NH+]2CCCCC2)c(OC)c2occc12.[Cl-]
InChIInChI=1S/C26H29NO6.ClH/c1-30-23-19-12-16-32-24(19)26(31-2)25(33-17-15-27-13-6-3-7-14-27)22(23)21(29)11-10-18-8-4-5-9-20(18)28;/h4-5,8-12,16,28H,3,6-7,13-15,17H2,1-2H3;1H/b11-10+;
InChIKeyFCRUVLYNMRFALY-ASTDGNLGSA-N
MW487.98 g/mol
LogP0.50
Rot. Bonds9

About (E)-1-[4,7-dimethoxy-6-(2-piperidin-1-ium-1-ylethoxy)-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one chloride

(E)-1-[4,7-dimethoxy-6-(2-piperidin-1-ium-1-ylethoxy)-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one chloride (PubChem CID 6434320) has the molecular formula C26H30ClNO6 and a molecular weight of 487.98 g/mol. Its IUPAC name is (E)-1-[4,7-dimethoxy-6-(2-piperidin-1-ium-1-ylethoxy)-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one chloride.

Molecular Properties

Compound Name(E)-1-[4,7-dimethoxy-6-(2-piperidin-1-ium-1-ylethoxy)-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one chloride
PubChem CID6434320
Molecular FormulaC26H30ClNO6
Molecular Weight487.98 g/mol
Exact Mass487.18
IUPAC Name(E)-1-[4,7-dimethoxy-6-(2-piperidin-1-ium-1-ylethoxy)-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one chloride
SMILESCOc1c(C(=O)/C=C/c2ccccc2O)c(OCC[NH+]2CCCCC2)c(OC)c2occc12.[Cl-]
InChIInChI=1S/C26H29NO6.ClH/c1-30-23-19-12-16-32-24(19)26(31-2)25(33-17-15-27-13-6-3-7-14-27)22(23)21(29)11-10-18-8-4-5-9-20(18)28;/h4-5,8-12,16,28H,3,6-7,13-15,17H2,1-2H3;1H/b11-10+;
InChIKeyFCRUVLYNMRFALY-ASTDGNLGSA-N
XLogP0.50
TPSA82.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.98
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 6434317
2-[[5-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate
CID 6434292
2-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]benzoic acid
CID 72625948
1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 70388362
(E)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-pyridin-4-ylprop-2-en-1-one
CID 14470492
(E)-1-[6-[2-(dimethylamino)propoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one;oxalic acid
CID 20838258
(E)-3-cycloheptyl-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one
CID 166738220
1-[6-(3-bromopropoxy)-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
CID 59272425
(E)-3-(3,4-dimethoxyphenyl)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one
CID 5348764
1-[6-[[4-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
CID 11226936
3-(1,3-benzodioxol-5-yl)-1-(7-hydroxy-4-methoxy-1-benzofuran-5-yl)prop-2-en-1-one
CID 74819196
(E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 156702988

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4,7-dimethoxy-6-(2-piperidin-1-ium-1-ylethoxy)-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one chloride?
The IUPAC name of (E)-1-[4,7-dimethoxy-6-(2-piperidin-1-ium-1-ylethoxy)-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one chloride (CID 6434320) is (E)-1-[4,7-dimethoxy-6-(2-piperidin-1-ium-1-ylethoxy)-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one chloride.
What is the SMILES notation for (E)-1-[4,7-dimethoxy-6-(2-piperidin-1-ium-1-ylethoxy)-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one chloride?
The canonical SMILES for (E)-1-[4,7-dimethoxy-6-(2-piperidin-1-ium-1-ylethoxy)-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one chloride is COc1c(C(=O)/C=C/c2ccccc2O)c(OCC[NH+]2CCCCC2)c(OC)c2occc12.[Cl-].
What is the InChIKey of (E)-1-[4,7-dimethoxy-6-(2-piperidin-1-ium-1-ylethoxy)-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one chloride?
The InChIKey is FCRUVLYNMRFALY-ASTDGNLGSA-N. The full InChI is InChI=1S/C26H29NO6.ClH/c1-30-23-19-12-16-32-24(19)26(31-2)25(33-17-15-27-13-6-3-7-14-27)22(23)21(29)11-10-18-8-4-5-9-20(18)28;/h4-5,8-12,16,28H,3,6-7,13-15,17H2,1-2H3;1H/b11-10+;.
What are the key properties of (E)-1-[4,7-dimethoxy-6-(2-piperidin-1-ium-1-ylethoxy)-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one chloride?
(E)-1-[4,7-dimethoxy-6-(2-piperidin-1-ium-1-ylethoxy)-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one chloride has a molecular weight of 487.98 g/mol, XLogP of 0.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4,7-dimethoxy-6-(2-piperidin-1-ium-1-ylethoxy)-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one chloride is sourced from PubChem (CID 6434320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).