2-[(4-methoxy-2-methylphenyl)methylidene]indene-1,3-dione

C18H14O3 — CID 3460822

IUPAC2-[(4-methoxy-2-methylphenyl)methylidene]indene-1,3-dione
SMILESCOc1ccc(C=C2C(=O)c3ccccc3C2=O)c(C)c1
InChIInChI=1S/C18H14O3/c1-11-9-13(21-2)8-7-12(11)10-16-17(19)14-5-3-4-6-15(14)18(16)20/h3-10H,1-2H3
InChIKeyWRJSPERCIWFVKS-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.47
Rot. Bonds2

About 2-[(4-methoxy-2-methylphenyl)methylidene]indene-1,3-dione

2-[(4-methoxy-2-methylphenyl)methylidene]indene-1,3-dione (PubChem CID 3460822) has the molecular formula C18H14O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[(4-methoxy-2-methylphenyl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[(4-methoxy-2-methylphenyl)methylidene]indene-1,3-dione
PubChem CID3460822
Molecular FormulaC18H14O3
Molecular Weight278.31 g/mol
Exact Mass278.09
IUPAC Name2-[(4-methoxy-2-methylphenyl)methylidene]indene-1,3-dione
SMILESCOc1ccc(C=C2C(=O)c3ccccc3C2=O)c(C)c1
InChIInChI=1S/C18H14O3/c1-11-9-13(21-2)8-7-12(11)10-16-17(19)14-5-3-4-6-15(14)18(16)20/h3-10H,1-2H3
InChIKeyWRJSPERCIWFVKS-UHFFFAOYSA-N
XLogP3.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4-methoxy-2-methylphenyl)methylidene]indene-1,3-dione?
The IUPAC name of 2-[(4-methoxy-2-methylphenyl)methylidene]indene-1,3-dione (CID 3460822) is 2-[(4-methoxy-2-methylphenyl)methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[(4-methoxy-2-methylphenyl)methylidene]indene-1,3-dione?
The canonical SMILES for 2-[(4-methoxy-2-methylphenyl)methylidene]indene-1,3-dione is COc1ccc(C=C2C(=O)c3ccccc3C2=O)c(C)c1.
What is the InChIKey of 2-[(4-methoxy-2-methylphenyl)methylidene]indene-1,3-dione?
The InChIKey is WRJSPERCIWFVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3/c1-11-9-13(21-2)8-7-12(11)10-16-17(19)14-5-3-4-6-15(14)18(16)20/h3-10H,1-2H3.
What are the key properties of 2-[(4-methoxy-2-methylphenyl)methylidene]indene-1,3-dione?
2-[(4-methoxy-2-methylphenyl)methylidene]indene-1,3-dione has a molecular weight of 278.31 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-2-methylphenyl)methylidene]indene-1,3-dione is sourced from PubChem (CID 3460822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).