(2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one

C21H21NO4 — CID 2034957

IUPAC(2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one
SMILESCOc1ccccc1/C=C/C=C1\Oc2c(ccc(O)c2CN(C)C)C1=O
InChIInChI=1S/C21H21NO4/c1-22(2)13-16-17(23)12-11-15-20(24)19(26-21(15)16)10-6-8-14-7-4-5-9-18(14)25-3/h4-12,23H,13H2,1-3H3/b8-6+,19-10-
InChIKeyRPRLTBCTIQEUEM-YZFGBBDKSA-N
MW351.40 g/mol
LogP3.63
Rot. Bonds5

About (2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one

(2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one (PubChem CID 2034957) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one
PubChem CID2034957
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one
SMILESCOc1ccccc1/C=C/C=C1\Oc2c(ccc(O)c2CN(C)C)C1=O
InChIInChI=1S/C21H21NO4/c1-22(2)13-16-17(23)12-11-15-20(24)19(26-21(15)16)10-6-8-14-7-4-5-9-18(14)25-3/h4-12,23H,13H2,1-3H3/b8-6+,19-10-
InChIKeyRPRLTBCTIQEUEM-YZFGBBDKSA-N
XLogP3.63
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one (CID 2034957) is (2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one is COc1ccccc1/C=C/C=C1\Oc2c(ccc(O)c2CN(C)C)C1=O.
What is the InChIKey of (2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one?
The InChIKey is RPRLTBCTIQEUEM-YZFGBBDKSA-N. The full InChI is InChI=1S/C21H21NO4/c1-22(2)13-16-17(23)12-11-15-20(24)19(26-21(15)16)10-6-8-14-7-4-5-9-18(14)25-3/h4-12,23H,13H2,1-3H3/b8-6+,19-10-.
What are the key properties of (2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one?
(2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one has a molecular weight of 351.40 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-[(dimethylamino)methyl]-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one is sourced from PubChem (CID 2034957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).