2-[(3-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one

C17H13ClO2 — CID 175387441

IUPAC2-[(3-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one
SMILESCOc1ccc2c(c1)CC(=Cc1cccc(Cl)c1)C2=O
InChIInChI=1S/C17H13ClO2/c1-20-15-5-6-16-12(10-15)9-13(17(16)19)7-11-3-2-4-14(18)8-11/h2-8,10H,9H2,1H3
InChIKeyPMORLSJEVWQKJP-UHFFFAOYSA-N
MW284.74 g/mol
LogP4.17
Rot. Bonds2

About 2-[(3-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one

2-[(3-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one (PubChem CID 175387441) has the molecular formula C17H13ClO2 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one
PubChem CID175387441
Molecular FormulaC17H13ClO2
Molecular Weight284.74 g/mol
Exact Mass284.06
IUPAC Name2-[(3-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one
SMILESCOc1ccc2c(c1)CC(=Cc1cccc(Cl)c1)C2=O
InChIInChI=1S/C17H13ClO2/c1-20-15-5-6-16-12(10-15)9-13(17(16)19)7-11-3-2-4-14(18)8-11/h2-8,10H,9H2,1H3
InChIKeyPMORLSJEVWQKJP-UHFFFAOYSA-N
XLogP4.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[(3-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one?
The IUPAC name of 2-[(3-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one (CID 175387441) is 2-[(3-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one?
The canonical SMILES for 2-[(3-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one is COc1ccc2c(c1)CC(=Cc1cccc(Cl)c1)C2=O.
What is the InChIKey of 2-[(3-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one?
The InChIKey is PMORLSJEVWQKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO2/c1-20-15-5-6-16-12(10-15)9-13(17(16)19)7-11-3-2-4-14(18)8-11/h2-8,10H,9H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one?
2-[(3-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one has a molecular weight of 284.74 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one is sourced from PubChem (CID 175387441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).