7-methoxy-2,2-dimethylbenzo[h]chromene-5,6-dione

C16H14O4 — CID 71397601

IUPAC7-methoxy-2,2-dimethylbenzo[h]chromene-5,6-dione
SMILESCOc1cccc2c1C(=O)C(=O)C1=C2OC(C)(C)C=C1
InChIInChI=1S/C16H14O4/c1-16(2)8-7-10-13(17)14(18)12-9(15(10)20-16)5-4-6-11(12)19-3/h4-8H,1-3H3
InChIKeyKUCVKGRTUSIJIQ-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.54
Rot. Bonds1

About 7-methoxy-2,2-dimethylbenzo[h]chromene-5,6-dione

7-methoxy-2,2-dimethylbenzo[h]chromene-5,6-dione (PubChem CID 71397601) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is 7-methoxy-2,2-dimethylbenzo[h]chromene-5,6-dione.

Molecular Properties

Compound Name7-methoxy-2,2-dimethylbenzo[h]chromene-5,6-dione
PubChem CID71397601
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name7-methoxy-2,2-dimethylbenzo[h]chromene-5,6-dione
SMILESCOc1cccc2c1C(=O)C(=O)C1=C2OC(C)(C)C=C1
InChIInChI=1S/C16H14O4/c1-16(2)8-7-10-13(17)14(18)12-9(15(10)20-16)5-4-6-11(12)19-3/h4-8H,1-3H3
InChIKeyKUCVKGRTUSIJIQ-UHFFFAOYSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2,2-dimethylbenzo[h]chromene-5,6-dione?
The IUPAC name of 7-methoxy-2,2-dimethylbenzo[h]chromene-5,6-dione (CID 71397601) is 7-methoxy-2,2-dimethylbenzo[h]chromene-5,6-dione.
What is the SMILES notation for 7-methoxy-2,2-dimethylbenzo[h]chromene-5,6-dione?
The canonical SMILES for 7-methoxy-2,2-dimethylbenzo[h]chromene-5,6-dione is COc1cccc2c1C(=O)C(=O)C1=C2OC(C)(C)C=C1.
What is the InChIKey of 7-methoxy-2,2-dimethylbenzo[h]chromene-5,6-dione?
The InChIKey is KUCVKGRTUSIJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c1-16(2)8-7-10-13(17)14(18)12-9(15(10)20-16)5-4-6-11(12)19-3/h4-8H,1-3H3.
What are the key properties of 7-methoxy-2,2-dimethylbenzo[h]chromene-5,6-dione?
7-methoxy-2,2-dimethylbenzo[h]chromene-5,6-dione has a molecular weight of 270.28 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2,2-dimethylbenzo[h]chromene-5,6-dione is sourced from PubChem (CID 71397601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).