(2Z)-2-[[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-6-methoxy-1-benzofuran-3-one

C23H24ClNO4 — CID 118734236

IUPAC(2Z)-2-[[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-6-methoxy-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)O/C(=C\c1ccc(OCCN3CCCCC3)c(Cl)c1)C2=O
InChIInChI=1S/C23H24ClNO4/c1-27-17-6-7-18-21(15-17)29-22(23(18)26)14-16-5-8-20(19(24)13-16)28-12-11-25-9-3-2-4-10-25/h5-8,13-15H,2-4,9-12H2,1H3/b22-14-
InChIKeyHQJYIGWZKZCCJR-HMAPJEAMSA-N
MW413.90 g/mol
LogP4.83
Rot. Bonds6

About (2Z)-2-[[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-6-methoxy-1-benzofuran-3-one

(2Z)-2-[[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-6-methoxy-1-benzofuran-3-one (PubChem CID 118734236) has the molecular formula C23H24ClNO4 and a molecular weight of 413.90 g/mol. Its IUPAC name is (2Z)-2-[[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-6-methoxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-6-methoxy-1-benzofuran-3-one
PubChem CID118734236
Molecular FormulaC23H24ClNO4
Molecular Weight413.90 g/mol
Exact Mass413.14
IUPAC Name(2Z)-2-[[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-6-methoxy-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)O/C(=C\c1ccc(OCCN3CCCCC3)c(Cl)c1)C2=O
InChIInChI=1S/C23H24ClNO4/c1-27-17-6-7-18-21(15-17)29-22(23(18)26)14-16-5-8-20(19(24)13-16)28-12-11-25-9-3-2-4-10-25/h5-8,13-15H,2-4,9-12H2,1H3/b22-14-
InChIKeyHQJYIGWZKZCCJR-HMAPJEAMSA-N
XLogP4.83
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2Z)-2-[[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-6-methoxy-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-6-methoxy-1-benzofuran-3-one (CID 118734236) is (2Z)-2-[[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-6-methoxy-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-6-methoxy-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-6-methoxy-1-benzofuran-3-one is COc1ccc2c(c1)O/C(=C\c1ccc(OCCN3CCCCC3)c(Cl)c1)C2=O.
What is the InChIKey of (2Z)-2-[[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-6-methoxy-1-benzofuran-3-one?
The InChIKey is HQJYIGWZKZCCJR-HMAPJEAMSA-N. The full InChI is InChI=1S/C23H24ClNO4/c1-27-17-6-7-18-21(15-17)29-22(23(18)26)14-16-5-8-20(19(24)13-16)28-12-11-25-9-3-2-4-10-25/h5-8,13-15H,2-4,9-12H2,1H3/b22-14-.
What are the key properties of (2Z)-2-[[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-6-methoxy-1-benzofuran-3-one?
(2Z)-2-[[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-6-methoxy-1-benzofuran-3-one has a molecular weight of 413.90 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-6-methoxy-1-benzofuran-3-one is sourced from PubChem (CID 118734236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).