(4-chlorophenyl)-[5-hydroxy-2-methyl-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone

C21H20ClNO4 — CID 1208343

IUPAC(4-chlorophenyl)-[5-hydroxy-2-methyl-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone
SMILESCc1oc2ccc(O)c(CN3CCOCC3)c2c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClNO4/c1-13-19(21(25)14-2-4-15(22)5-3-14)20-16(12-23-8-10-26-11-9-23)17(24)6-7-18(20)27-13/h2-7,24H,8-12H2,1H3
InChIKeyMJXJZTIBKCEMHR-UHFFFAOYSA-N
MW385.85 g/mol
LogP4.16
Rot. Bonds4

About (4-chlorophenyl)-[5-hydroxy-2-methyl-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone

(4-chlorophenyl)-[5-hydroxy-2-methyl-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone (PubChem CID 1208343) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is (4-chlorophenyl)-[5-hydroxy-2-methyl-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[5-hydroxy-2-methyl-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone
PubChem CID1208343
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name(4-chlorophenyl)-[5-hydroxy-2-methyl-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone
SMILESCc1oc2ccc(O)c(CN3CCOCC3)c2c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClNO4/c1-13-19(21(25)14-2-4-15(22)5-3-14)20-16(12-23-8-10-26-11-9-23)17(24)6-7-18(20)27-13/h2-7,24H,8-12H2,1H3
InChIKeyMJXJZTIBKCEMHR-UHFFFAOYSA-N
XLogP4.16
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4-chlorophenyl)-[5-hydroxy-2-methyl-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[5-hydroxy-2-methyl-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone (CID 1208343) is (4-chlorophenyl)-[5-hydroxy-2-methyl-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[5-hydroxy-2-methyl-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[5-hydroxy-2-methyl-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone is Cc1oc2ccc(O)c(CN3CCOCC3)c2c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-[5-hydroxy-2-methyl-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone?
The InChIKey is MJXJZTIBKCEMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-13-19(21(25)14-2-4-15(22)5-3-14)20-16(12-23-8-10-26-11-9-23)17(24)6-7-18(20)27-13/h2-7,24H,8-12H2,1H3.
What are the key properties of (4-chlorophenyl)-[5-hydroxy-2-methyl-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone?
(4-chlorophenyl)-[5-hydroxy-2-methyl-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone has a molecular weight of 385.85 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[5-hydroxy-2-methyl-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone is sourced from PubChem (CID 1208343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).