[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] acetate

C19H18O5 — CID 89420952

IUPAC[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] acetate
SMILESCOc1ccc(-c2ccc3c(c2)CCC3=O)c(OC(C)=O)c1OC
InChIInChI=1S/C19H18O5/c1-11(20)24-18-15(7-9-17(22-2)19(18)23-3)13-4-6-14-12(10-13)5-8-16(14)21/h4,6-7,9-10H,5,8H2,1-3H3
InChIKeyFFQJBHSEWAPSLP-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.42
Rot. Bonds4

About [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] acetate

[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] acetate (PubChem CID 89420952) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] acetate.

Molecular Properties

Compound Name[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] acetate
PubChem CID89420952
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] acetate
SMILESCOc1ccc(-c2ccc3c(c2)CCC3=O)c(OC(C)=O)c1OC
InChIInChI=1S/C19H18O5/c1-11(20)24-18-15(7-9-17(22-2)19(18)23-3)13-4-6-14-12(10-13)5-8-16(14)21/h4,6-7,9-10H,5,8H2,1-3H3
InChIKeyFFQJBHSEWAPSLP-UHFFFAOYSA-N
XLogP3.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] 3-methylsulfanylpropanoate
CID 89420990
5-[3,4-dimethoxy-2-(2-methylpropoxy)phenyl]-2,3-dihydroinden-1-one
CID 54577161
methyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate
CID 67467714
1-[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]propyl]cyclopropane-1-carboxylic acid
CID 123503589
cyclopropylmethyl 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]acetate
CID 67467744
2,2-dimethylpropyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate
CID 67465118
[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] butanoate
CID 67465023
[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate
CID 71278444
butyl 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropanoate
CID 67465504
cycloheptyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate
CID 67464966
2-methylpropyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate
CID 67463071
[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate
CID 71279642

Frequently Asked Questions

What is the IUPAC name of [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] acetate?
The IUPAC name of [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] acetate (CID 89420952) is [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] acetate.
What is the SMILES notation for [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] acetate?
The canonical SMILES for [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] acetate is COc1ccc(-c2ccc3c(c2)CCC3=O)c(OC(C)=O)c1OC.
What is the InChIKey of [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] acetate?
The InChIKey is FFQJBHSEWAPSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-11(20)24-18-15(7-9-17(22-2)19(18)23-3)13-4-6-14-12(10-13)5-8-16(14)21/h4,6-7,9-10H,5,8H2,1-3H3.
What are the key properties of [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] acetate?
[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] acetate has a molecular weight of 326.35 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenyl] acetate is sourced from PubChem (CID 89420952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).