(2Z)-2-[(3,5-dimethoxyphenyl)methylidene]-3H-inden-1-one

C18H16O3 — CID 99913618

IUPAC(2Z)-2-[(3,5-dimethoxyphenyl)methylidene]-3H-inden-1-one
SMILESCOc1cc(/C=C2/Cc3ccccc3C2=O)cc(OC)c1
InChIInChI=1S/C18H16O3/c1-20-15-8-12(9-16(11-15)21-2)7-14-10-13-5-3-4-6-17(13)18(14)19/h3-9,11H,10H2,1-2H3/b14-7-
InChIKeyNDPCIXWKTXJJFJ-AUWJEWJLSA-N
MW280.32 g/mol
LogP3.53
Rot. Bonds3

About (2Z)-2-[(3,5-dimethoxyphenyl)methylidene]-3H-inden-1-one

(2Z)-2-[(3,5-dimethoxyphenyl)methylidene]-3H-inden-1-one (PubChem CID 99913618) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2Z)-2-[(3,5-dimethoxyphenyl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2Z)-2-[(3,5-dimethoxyphenyl)methylidene]-3H-inden-1-one
PubChem CID99913618
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name(2Z)-2-[(3,5-dimethoxyphenyl)methylidene]-3H-inden-1-one
SMILESCOc1cc(/C=C2/Cc3ccccc3C2=O)cc(OC)c1
InChIInChI=1S/C18H16O3/c1-20-15-8-12(9-16(11-15)21-2)7-14-10-13-5-3-4-6-17(13)18(14)19/h3-9,11H,10H2,1-2H3/b14-7-
InChIKeyNDPCIXWKTXJJFJ-AUWJEWJLSA-N
XLogP3.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(3,5-dimethoxyphenyl)methylidene]-3H-inden-1-one?
The IUPAC name of (2Z)-2-[(3,5-dimethoxyphenyl)methylidene]-3H-inden-1-one (CID 99913618) is (2Z)-2-[(3,5-dimethoxyphenyl)methylidene]-3H-inden-1-one.
What is the SMILES notation for (2Z)-2-[(3,5-dimethoxyphenyl)methylidene]-3H-inden-1-one?
The canonical SMILES for (2Z)-2-[(3,5-dimethoxyphenyl)methylidene]-3H-inden-1-one is COc1cc(/C=C2/Cc3ccccc3C2=O)cc(OC)c1.
What is the InChIKey of (2Z)-2-[(3,5-dimethoxyphenyl)methylidene]-3H-inden-1-one?
The InChIKey is NDPCIXWKTXJJFJ-AUWJEWJLSA-N. The full InChI is InChI=1S/C18H16O3/c1-20-15-8-12(9-16(11-15)21-2)7-14-10-13-5-3-4-6-17(13)18(14)19/h3-9,11H,10H2,1-2H3/b14-7-.
What are the key properties of (2Z)-2-[(3,5-dimethoxyphenyl)methylidene]-3H-inden-1-one?
(2Z)-2-[(3,5-dimethoxyphenyl)methylidene]-3H-inden-1-one has a molecular weight of 280.32 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3,5-dimethoxyphenyl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 99913618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).