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

C21H22O7 — CID 45101493

IUPAC5,6-dimethoxy-2-(3,4,5-trimethoxybenzoyl)-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(C(=O)c1cc(OC)c(OC)c(OC)c1)C2
InChIInChI=1S/C21H22O7/c1-24-15-7-11-6-14(20(23)13(11)10-16(15)25-2)19(22)12-8-17(26-3)21(28-5)18(9-12)27-4/h7-10,14H,6H2,1-5H3
InChIKeyUQKXCGKVDCHFBT-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.97
Rot. Bonds7

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

5,6-dimethoxy-2-(3,4,5-trimethoxybenzoyl)-2,3-dihydroinden-1-one (PubChem CID 45101493) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is 5,6-dimethoxy-2-(3,4,5-trimethoxybenzoyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5,6-dimethoxy-2-(3,4,5-trimethoxybenzoyl)-2,3-dihydroinden-1-one
PubChem CID45101493
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name5,6-dimethoxy-2-(3,4,5-trimethoxybenzoyl)-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(C(=O)c1cc(OC)c(OC)c(OC)c1)C2
InChIInChI=1S/C21H22O7/c1-24-15-7-11-6-14(20(23)13(11)10-16(15)25-2)19(22)12-8-17(26-3)21(28-5)18(9-12)27-4/h7-10,14H,6H2,1-5H3
InChIKeyUQKXCGKVDCHFBT-UHFFFAOYSA-N
XLogP2.97
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3,4,5-trimethoxybenzoyl)-2,3-dihydroinden-1-one?
The IUPAC name of 5,6-dimethoxy-2-(3,4,5-trimethoxybenzoyl)-2,3-dihydroinden-1-one (CID 45101493) is 5,6-dimethoxy-2-(3,4,5-trimethoxybenzoyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 5,6-dimethoxy-2-(3,4,5-trimethoxybenzoyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 5,6-dimethoxy-2-(3,4,5-trimethoxybenzoyl)-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)C(C(=O)c1cc(OC)c(OC)c(OC)c1)C2.
What is the InChIKey of 5,6-dimethoxy-2-(3,4,5-trimethoxybenzoyl)-2,3-dihydroinden-1-one?
The InChIKey is UQKXCGKVDCHFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O7/c1-24-15-7-11-6-14(20(23)13(11)10-16(15)25-2)19(22)12-8-17(26-3)21(28-5)18(9-12)27-4/h7-10,14H,6H2,1-5H3.
What are the key properties of 5,6-dimethoxy-2-(3,4,5-trimethoxybenzoyl)-2,3-dihydroinden-1-one?
5,6-dimethoxy-2-(3,4,5-trimethoxybenzoyl)-2,3-dihydroinden-1-one has a molecular weight of 386.40 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2-(3,4,5-trimethoxybenzoyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 45101493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).