2-[(6-methoxy-2H-chromen-3-yl)methylidene]indene-1,3-dione

C20H14O4 — CID 3359173

IUPAC2-[(6-methoxy-2H-chromen-3-yl)methylidene]indene-1,3-dione
SMILESCOc1ccc2c(c1)C=C(C=C1C(=O)c3ccccc3C1=O)CO2
InChIInChI=1S/C20H14O4/c1-23-14-6-7-18-13(10-14)8-12(11-24-18)9-17-19(21)15-4-2-3-5-16(15)20(17)22/h2-10H,11H2,1H3
InChIKeyPYRJJQDBXOADKU-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.48
Rot. Bonds2

About 2-[(6-methoxy-2H-chromen-3-yl)methylidene]indene-1,3-dione

2-[(6-methoxy-2H-chromen-3-yl)methylidene]indene-1,3-dione (PubChem CID 3359173) has the molecular formula C20H14O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-[(6-methoxy-2H-chromen-3-yl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[(6-methoxy-2H-chromen-3-yl)methylidene]indene-1,3-dione
PubChem CID3359173
Molecular FormulaC20H14O4
Molecular Weight318.33 g/mol
Exact Mass318.09
IUPAC Name2-[(6-methoxy-2H-chromen-3-yl)methylidene]indene-1,3-dione
SMILESCOc1ccc2c(c1)C=C(C=C1C(=O)c3ccccc3C1=O)CO2
InChIInChI=1S/C20H14O4/c1-23-14-6-7-18-13(10-14)8-12(11-24-18)9-17-19(21)15-4-2-3-5-16(15)20(17)22/h2-10H,11H2,1H3
InChIKeyPYRJJQDBXOADKU-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.48
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-[(6-methoxy-2H-chromen-3-yl)methylidene]indene-1,3-dione?
The IUPAC name of 2-[(6-methoxy-2H-chromen-3-yl)methylidene]indene-1,3-dione (CID 3359173) is 2-[(6-methoxy-2H-chromen-3-yl)methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[(6-methoxy-2H-chromen-3-yl)methylidene]indene-1,3-dione?
The canonical SMILES for 2-[(6-methoxy-2H-chromen-3-yl)methylidene]indene-1,3-dione is COc1ccc2c(c1)C=C(C=C1C(=O)c3ccccc3C1=O)CO2.
What is the InChIKey of 2-[(6-methoxy-2H-chromen-3-yl)methylidene]indene-1,3-dione?
The InChIKey is PYRJJQDBXOADKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O4/c1-23-14-6-7-18-13(10-14)8-12(11-24-18)9-17-19(21)15-4-2-3-5-16(15)20(17)22/h2-10H,11H2,1H3.
What are the key properties of 2-[(6-methoxy-2H-chromen-3-yl)methylidene]indene-1,3-dione?
2-[(6-methoxy-2H-chromen-3-yl)methylidene]indene-1,3-dione has a molecular weight of 318.33 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-2H-chromen-3-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 3359173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).