2-benzyl-5,6-dimethoxy-2,3-dihydroinden-1-one

C18H18O3 — CID 10902071

IUPAC2-benzyl-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(Cc1ccccc1)C2
InChIInChI=1S/C18H18O3/c1-20-16-10-13-9-14(8-12-6-4-3-5-7-12)18(19)15(13)11-17(16)21-2/h3-7,10-11,14H,8-9H2,1-2H3
InChIKeyMRSHUGIADLPFMS-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.30
Rot. Bonds4

About 2-benzyl-5,6-dimethoxy-2,3-dihydroinden-1-one

2-benzyl-5,6-dimethoxy-2,3-dihydroinden-1-one (PubChem CID 10902071) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-benzyl-5,6-dimethoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-benzyl-5,6-dimethoxy-2,3-dihydroinden-1-one
PubChem CID10902071
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name2-benzyl-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(Cc1ccccc1)C2
InChIInChI=1S/C18H18O3/c1-20-16-10-13-9-14(8-12-6-4-3-5-7-12)18(19)15(13)11-17(16)21-2/h3-7,10-11,14H,8-9H2,1-2H3
InChIKeyMRSHUGIADLPFMS-UHFFFAOYSA-N
XLogP3.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5,6-dimethoxy-2,3-dihydroinden-1-one?
The IUPAC name of 2-benzyl-5,6-dimethoxy-2,3-dihydroinden-1-one (CID 10902071) is 2-benzyl-5,6-dimethoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-benzyl-5,6-dimethoxy-2,3-dihydroinden-1-one?
The canonical SMILES for 2-benzyl-5,6-dimethoxy-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)C(Cc1ccccc1)C2.
What is the InChIKey of 2-benzyl-5,6-dimethoxy-2,3-dihydroinden-1-one?
The InChIKey is MRSHUGIADLPFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-20-16-10-13-9-14(8-12-6-4-3-5-7-12)18(19)15(13)11-17(16)21-2/h3-7,10-11,14H,8-9H2,1-2H3.
What are the key properties of 2-benzyl-5,6-dimethoxy-2,3-dihydroinden-1-one?
2-benzyl-5,6-dimethoxy-2,3-dihydroinden-1-one has a molecular weight of 282.34 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5,6-dimethoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 10902071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).