(E)-3-[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]prop-2-enamide

C22H21NO8 — CID 24880051

IUPAC(E)-3-[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]prop-2-enamide
SMILESCOc1cc(C(=O)c2c(/C=C/C(N)=O)oc3c(O)c(OC)ccc23)cc(OC)c1OC
InChIInChI=1S/C22H21NO8/c1-27-14-6-5-12-18(13(7-8-17(23)24)31-21(12)20(14)26)19(25)11-9-15(28-2)22(30-4)16(10-11)29-3/h5-10,26H,1-4H3,(H2,23,24)/b8-7+
InChIKeyZCXIFSYDVLGANP-BQYQJAHWSA-N
MW427.41 g/mol
LogP2.90
Rot. Bonds8

About (E)-3-[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]prop-2-enamide

(E)-3-[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]prop-2-enamide (PubChem CID 24880051) has the molecular formula C22H21NO8 and a molecular weight of 427.41 g/mol. Its IUPAC name is (E)-3-[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]prop-2-enamide
PubChem CID24880051
Molecular FormulaC22H21NO8
Molecular Weight427.41 g/mol
Exact Mass427.13
IUPAC Name(E)-3-[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]prop-2-enamide
SMILESCOc1cc(C(=O)c2c(/C=C/C(N)=O)oc3c(O)c(OC)ccc23)cc(OC)c1OC
InChIInChI=1S/C22H21NO8/c1-27-14-6-5-12-18(13(7-8-17(23)24)31-21(12)20(14)26)19(25)11-9-15(28-2)22(30-4)16(10-11)29-3/h5-10,26H,1-4H3,(H2,23,24)/b8-7+
InChIKeyZCXIFSYDVLGANP-BQYQJAHWSA-N
XLogP2.90
TPSA130.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-3-[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]prop-2-enamide (CID 24880051) is (E)-3-[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]prop-2-enamide is COc1cc(C(=O)c2c(/C=C/C(N)=O)oc3c(O)c(OC)ccc23)cc(OC)c1OC.
What is the InChIKey of (E)-3-[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]prop-2-enamide?
The InChIKey is ZCXIFSYDVLGANP-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H21NO8/c1-27-14-6-5-12-18(13(7-8-17(23)24)31-21(12)20(14)26)19(25)11-9-15(28-2)22(30-4)16(10-11)29-3/h5-10,26H,1-4H3,(H2,23,24)/b8-7+.
What are the key properties of (E)-3-[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]prop-2-enamide?
(E)-3-[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]prop-2-enamide has a molecular weight of 427.41 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-2-yl]prop-2-enamide is sourced from PubChem (CID 24880051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).