4,5,6-trimethoxy-3-phenyl-2,3-dihydroinden-1-one

C18H18O4 — CID 11709179

IUPAC4,5,6-trimethoxy-3-phenyl-2,3-dihydroinden-1-one
SMILESCOc1cc2c(c(OC)c1OC)C(c1ccccc1)CC2=O
InChIInChI=1S/C18H18O4/c1-20-15-10-13-14(19)9-12(11-7-5-4-6-8-11)16(13)18(22-3)17(15)21-2/h4-8,10,12H,9H2,1-3H3
InChIKeyBIPIJELFLQORGI-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.43
Rot. Bonds4

About 4,5,6-trimethoxy-3-phenyl-2,3-dihydroinden-1-one

4,5,6-trimethoxy-3-phenyl-2,3-dihydroinden-1-one (PubChem CID 11709179) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4,5,6-trimethoxy-3-phenyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4,5,6-trimethoxy-3-phenyl-2,3-dihydroinden-1-one
PubChem CID11709179
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name4,5,6-trimethoxy-3-phenyl-2,3-dihydroinden-1-one
SMILESCOc1cc2c(c(OC)c1OC)C(c1ccccc1)CC2=O
InChIInChI=1S/C18H18O4/c1-20-15-10-13-14(19)9-12(11-7-5-4-6-8-11)16(13)18(22-3)17(15)21-2/h4-8,10,12H,9H2,1-3H3
InChIKeyBIPIJELFLQORGI-UHFFFAOYSA-N
XLogP3.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethoxy-3-phenyl-2,3-dihydroinden-1-one?
The IUPAC name of 4,5,6-trimethoxy-3-phenyl-2,3-dihydroinden-1-one (CID 11709179) is 4,5,6-trimethoxy-3-phenyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 4,5,6-trimethoxy-3-phenyl-2,3-dihydroinden-1-one?
The canonical SMILES for 4,5,6-trimethoxy-3-phenyl-2,3-dihydroinden-1-one is COc1cc2c(c(OC)c1OC)C(c1ccccc1)CC2=O.
What is the InChIKey of 4,5,6-trimethoxy-3-phenyl-2,3-dihydroinden-1-one?
The InChIKey is BIPIJELFLQORGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-20-15-10-13-14(19)9-12(11-7-5-4-6-8-11)16(13)18(22-3)17(15)21-2/h4-8,10,12H,9H2,1-3H3.
What are the key properties of 4,5,6-trimethoxy-3-phenyl-2,3-dihydroinden-1-one?
4,5,6-trimethoxy-3-phenyl-2,3-dihydroinden-1-one has a molecular weight of 298.34 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethoxy-3-phenyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 11709179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).