(2E)-2-[(4-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one

C17H13ClO2 — CID 58855563

IUPAC(2E)-2-[(4-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one
SMILESCOc1ccc2c(c1)C/C(=C\c1ccc(Cl)cc1)C2=O
InChIInChI=1S/C17H13ClO2/c1-20-15-6-7-16-12(10-15)9-13(17(16)19)8-11-2-4-14(18)5-3-11/h2-8,10H,9H2,1H3/b13-8+
InChIKeyVFDNRWQYJRFPCW-MDWZMJQESA-N
MW284.74 g/mol
LogP4.17
Rot. Bonds2

About (2E)-2-[(4-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one

(2E)-2-[(4-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one (PubChem CID 58855563) has the molecular formula C17H13ClO2 and a molecular weight of 284.74 g/mol. Its IUPAC name is (2E)-2-[(4-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(4-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one
PubChem CID58855563
Molecular FormulaC17H13ClO2
Molecular Weight284.74 g/mol
Exact Mass284.06
IUPAC Name(2E)-2-[(4-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one
SMILESCOc1ccc2c(c1)C/C(=C\c1ccc(Cl)cc1)C2=O
InChIInChI=1S/C17H13ClO2/c1-20-15-6-7-16-12(10-15)9-13(17(16)19)8-11-2-4-14(18)5-3-11/h2-8,10H,9H2,1H3/b13-8+
InChIKeyVFDNRWQYJRFPCW-MDWZMJQESA-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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Related Compounds

2-[(3-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one
CID 175387441
2-[(3,5-dimethoxyphenyl)methylidene]-5-methoxy-3H-inden-1-one
CID 54264295
(2Z)-2-[(4-chlorophenyl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one
CID 6048945
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-methoxy-3H-inden-1-one
CID 53315284
6-hydroxy-2-[(4-methoxyphenyl)methylidene]-3H-inden-1-one
CID 174901660
6-methoxy-2-[(4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2738104
(2Z)-6-methoxy-2-[[4-(4-phenylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one
CID 134130901
3,6-dimethoxy-10H-anthracen-9-one
CID 142018270
(2E)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3H-inden-1-one
CID 126373740
4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzonitrile
CID 6212947
4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid
CID 9447278
(2E)-2-[(3,5-dichlorophenyl)methylidene]-5-[(4-methylphenyl)methoxy]-3H-inden-1-one
CID 142542402

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one?
The IUPAC name of (2E)-2-[(4-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one (CID 58855563) is (2E)-2-[(4-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(4-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(4-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one is COc1ccc2c(c1)C/C(=C\c1ccc(Cl)cc1)C2=O.
What is the InChIKey of (2E)-2-[(4-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one?
The InChIKey is VFDNRWQYJRFPCW-MDWZMJQESA-N. The full InChI is InChI=1S/C17H13ClO2/c1-20-15-6-7-16-12(10-15)9-13(17(16)19)8-11-2-4-14(18)5-3-11/h2-8,10H,9H2,1H3/b13-8+.
What are the key properties of (2E)-2-[(4-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one?
(2E)-2-[(4-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 (2E)-2-[(4-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one is sourced from PubChem (CID 58855563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).