3-methoxy-9,10-dimethyl-[1]benzofuro[6,5-c]isochromen-5-one

C18H14O4 — CID 707815

IUPAC3-methoxy-9,10-dimethyl-[1]benzofuro[6,5-c]isochromen-5-one
SMILESCOc1ccc2c(c1)c(=O)oc1cc3oc(C)c(C)c3cc12
InChIInChI=1S/C18H14O4/c1-9-10(2)21-16-8-17-14(7-13(9)16)12-5-4-11(20-3)6-15(12)18(19)22-17/h4-8H,1-3H3
InChIKeyTWBJABNYMVLCFN-UHFFFAOYSA-N
MW294.31 g/mol
LogP4.32
Rot. Bonds1

About 3-methoxy-9,10-dimethyl-[1]benzofuro[6,5-c]isochromen-5-one

3-methoxy-9,10-dimethyl-[1]benzofuro[6,5-c]isochromen-5-one (PubChem CID 707815) has the molecular formula C18H14O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-methoxy-9,10-dimethyl-[1]benzofuro[6,5-c]isochromen-5-one.

Molecular Properties

Compound Name3-methoxy-9,10-dimethyl-[1]benzofuro[6,5-c]isochromen-5-one
PubChem CID707815
Molecular FormulaC18H14O4
Molecular Weight294.31 g/mol
Exact Mass294.09
IUPAC Name3-methoxy-9,10-dimethyl-[1]benzofuro[6,5-c]isochromen-5-one
SMILESCOc1ccc2c(c1)c(=O)oc1cc3oc(C)c(C)c3cc12
InChIInChI=1S/C18H14O4/c1-9-10(2)21-16-8-17-14(7-13(9)16)12-5-4-11(20-3)6-15(12)18(19)22-17/h4-8H,1-3H3
InChIKeyTWBJABNYMVLCFN-UHFFFAOYSA-N
XLogP4.32
TPSA52.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-9,10-dimethyl-[1]benzofuro[6,5-c]isochromen-5-one?
The IUPAC name of 3-methoxy-9,10-dimethyl-[1]benzofuro[6,5-c]isochromen-5-one (CID 707815) is 3-methoxy-9,10-dimethyl-[1]benzofuro[6,5-c]isochromen-5-one.
What is the SMILES notation for 3-methoxy-9,10-dimethyl-[1]benzofuro[6,5-c]isochromen-5-one?
The canonical SMILES for 3-methoxy-9,10-dimethyl-[1]benzofuro[6,5-c]isochromen-5-one is COc1ccc2c(c1)c(=O)oc1cc3oc(C)c(C)c3cc12.
What is the InChIKey of 3-methoxy-9,10-dimethyl-[1]benzofuro[6,5-c]isochromen-5-one?
The InChIKey is TWBJABNYMVLCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4/c1-9-10(2)21-16-8-17-14(7-13(9)16)12-5-4-11(20-3)6-15(12)18(19)22-17/h4-8H,1-3H3.
What are the key properties of 3-methoxy-9,10-dimethyl-[1]benzofuro[6,5-c]isochromen-5-one?
3-methoxy-9,10-dimethyl-[1]benzofuro[6,5-c]isochromen-5-one has a molecular weight of 294.31 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-9,10-dimethyl-[1]benzofuro[6,5-c]isochromen-5-one is sourced from PubChem (CID 707815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).