5,6-dimethoxy-2-(4-methoxybenzoyl)-2,3-dihydroinden-1-one

C19H18O5 — CID 45101491

IUPAC5,6-dimethoxy-2-(4-methoxybenzoyl)-2,3-dihydroinden-1-one
SMILESCOc1ccc(C(=O)C2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIInChI=1S/C19H18O5/c1-22-13-6-4-11(5-7-13)18(20)15-8-12-9-16(23-2)17(24-3)10-14(12)19(15)21/h4-7,9-10,15H,8H2,1-3H3
InChIKeyUXPCDTWZCIGRAJ-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.95
Rot. Bonds5

About 5,6-dimethoxy-2-(4-methoxybenzoyl)-2,3-dihydroinden-1-one

5,6-dimethoxy-2-(4-methoxybenzoyl)-2,3-dihydroinden-1-one (PubChem CID 45101491) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is 5,6-dimethoxy-2-(4-methoxybenzoyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5,6-dimethoxy-2-(4-methoxybenzoyl)-2,3-dihydroinden-1-one
PubChem CID45101491
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name5,6-dimethoxy-2-(4-methoxybenzoyl)-2,3-dihydroinden-1-one
SMILESCOc1ccc(C(=O)C2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIInChI=1S/C19H18O5/c1-22-13-6-4-11(5-7-13)18(20)15-8-12-9-16(23-2)17(24-3)10-14(12)19(15)21/h4-7,9-10,15H,8H2,1-3H3
InChIKeyUXPCDTWZCIGRAJ-UHFFFAOYSA-N
XLogP2.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-2-(4-methoxybenzoyl)-2,3-dihydroinden-1-one?
The IUPAC name of 5,6-dimethoxy-2-(4-methoxybenzoyl)-2,3-dihydroinden-1-one (CID 45101491) is 5,6-dimethoxy-2-(4-methoxybenzoyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 5,6-dimethoxy-2-(4-methoxybenzoyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 5,6-dimethoxy-2-(4-methoxybenzoyl)-2,3-dihydroinden-1-one is COc1ccc(C(=O)C2Cc3cc(OC)c(OC)cc3C2=O)cc1.
What is the InChIKey of 5,6-dimethoxy-2-(4-methoxybenzoyl)-2,3-dihydroinden-1-one?
The InChIKey is UXPCDTWZCIGRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-22-13-6-4-11(5-7-13)18(20)15-8-12-9-16(23-2)17(24-3)10-14(12)19(15)21/h4-7,9-10,15H,8H2,1-3H3.
What are the key properties of 5,6-dimethoxy-2-(4-methoxybenzoyl)-2,3-dihydroinden-1-one?
5,6-dimethoxy-2-(4-methoxybenzoyl)-2,3-dihydroinden-1-one has a molecular weight of 326.35 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2-(4-methoxybenzoyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 45101491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).