2-[(3,5-dimethoxyphenyl)methylidene]indene-1,3-dione

C18H14O4 — CID 2732729

IUPAC2-[(3,5-dimethoxyphenyl)methylidene]indene-1,3-dione
SMILESCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OC)c1
InChIInChI=1S/C18H14O4/c1-21-12-7-11(8-13(10-12)22-2)9-16-17(19)14-5-3-4-6-15(14)18(16)20/h3-10H,1-2H3
InChIKeyURKHVUYECLWKLT-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.17
Rot. Bonds3

About 2-[(3,5-dimethoxyphenyl)methylidene]indene-1,3-dione

2-[(3,5-dimethoxyphenyl)methylidene]indene-1,3-dione (PubChem CID 2732729) has the molecular formula C18H14O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)methylidene]indene-1,3-dione
PubChem CID2732729
Molecular FormulaC18H14O4
Molecular Weight294.31 g/mol
Exact Mass294.09
IUPAC Name2-[(3,5-dimethoxyphenyl)methylidene]indene-1,3-dione
SMILESCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OC)c1
InChIInChI=1S/C18H14O4/c1-21-12-7-11(8-13(10-12)22-2)9-16-17(19)14-5-3-4-6-15(14)18(16)20/h3-10H,1-2H3
InChIKeyURKHVUYECLWKLT-UHFFFAOYSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)methylidene]indene-1,3-dione?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)methylidene]indene-1,3-dione (CID 2732729) is 2-[(3,5-dimethoxyphenyl)methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)methylidene]indene-1,3-dione?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)methylidene]indene-1,3-dione is COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OC)c1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)methylidene]indene-1,3-dione?
The InChIKey is URKHVUYECLWKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4/c1-21-12-7-11(8-13(10-12)22-2)9-16-17(19)14-5-3-4-6-15(14)18(16)20/h3-10H,1-2H3.
What are the key properties of 2-[(3,5-dimethoxyphenyl)methylidene]indene-1,3-dione?
2-[(3,5-dimethoxyphenyl)methylidene]indene-1,3-dione has a molecular weight of 294.31 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyphenyl)methylidene]indene-1,3-dione is sourced from PubChem (CID 2732729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).