ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate chloride

C22H23ClNO5- — CID 46863701

IUPACethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate chloride
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCOCC3)c12.[Cl-]
InChIInChI=1S/C22H23NO5.ClH/c1-2-27-22(25)20-19-16(14-23-10-12-26-13-11-23)17(24)8-9-18(19)28-21(20)15-6-4-3-5-7-15;/h3-9,24H,2,10-14H2,1H3;1H/p-1
InChIKeyMFMHWTVWWHFPLG-UHFFFAOYSA-M
MW416.88 g/mol
LogP0.82
Rot. Bonds5

About ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate chloride

ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate chloride (PubChem CID 46863701) has the molecular formula C22H23ClNO5- and a molecular weight of 416.88 g/mol. Its IUPAC name is ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate chloride.

Molecular Properties

Compound Nameethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate chloride
PubChem CID46863701
Molecular FormulaC22H23ClNO5-
Molecular Weight416.88 g/mol
Exact Mass416.13
IUPAC Nameethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate chloride
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCOCC3)c12.[Cl-]
InChIInChI=1S/C22H23NO5.ClH/c1-2-27-22(25)20-19-16(14-23-10-12-26-13-11-23)17(24)8-9-18(19)28-21(20)15-6-4-3-5-7-15;/h3-9,24H,2,10-14H2,1H3;1H/p-1
InChIKeyMFMHWTVWWHFPLG-UHFFFAOYSA-M
XLogP0.82
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate chloride?
The IUPAC name of ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate chloride (CID 46863701) is ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate chloride.
What is the SMILES notation for ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate chloride?
The canonical SMILES for ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate chloride is CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCOCC3)c12.[Cl-].
What is the InChIKey of ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate chloride?
The InChIKey is MFMHWTVWWHFPLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23NO5.ClH/c1-2-27-22(25)20-19-16(14-23-10-12-26-13-11-23)17(24)8-9-18(19)28-21(20)15-6-4-3-5-7-15;/h3-9,24H,2,10-14H2,1H3;1H/p-1.
What are the key properties of ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate chloride?
ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate chloride has a molecular weight of 416.88 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate chloride is sourced from PubChem (CID 46863701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).