1-[1-(2-hydroxy-3H-inden-1-yl)-6-methoxycyclohexa-2,4-dien-1-yl]ethanone

C18H18O3 — CID 168870672

IUPAC1-[1-(2-hydroxy-3H-inden-1-yl)-6-methoxycyclohexa-2,4-dien-1-yl]ethanone
SMILESCOC1C=CC=CC1(C(C)=O)C1=C(O)Cc2ccccc21
InChIInChI=1S/C18H18O3/c1-12(19)18(10-6-5-9-16(18)21-2)17-14-8-4-3-7-13(14)11-15(17)20/h3-10,16,20H,11H2,1-2H3
InChIKeyAYKXUAQGASDTFJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.23
Rot. Bonds3

About 1-[1-(2-hydroxy-3H-inden-1-yl)-6-methoxycyclohexa-2,4-dien-1-yl]ethanone

1-[1-(2-hydroxy-3H-inden-1-yl)-6-methoxycyclohexa-2,4-dien-1-yl]ethanone (PubChem CID 168870672) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-[1-(2-hydroxy-3H-inden-1-yl)-6-methoxycyclohexa-2,4-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-hydroxy-3H-inden-1-yl)-6-methoxycyclohexa-2,4-dien-1-yl]ethanone
PubChem CID168870672
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name1-[1-(2-hydroxy-3H-inden-1-yl)-6-methoxycyclohexa-2,4-dien-1-yl]ethanone
SMILESCOC1C=CC=CC1(C(C)=O)C1=C(O)Cc2ccccc21
InChIInChI=1S/C18H18O3/c1-12(19)18(10-6-5-9-16(18)21-2)17-14-8-4-3-7-13(14)11-15(17)20/h3-10,16,20H,11H2,1-2H3
InChIKeyAYKXUAQGASDTFJ-UHFFFAOYSA-N
XLogP3.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-hydroxy-3H-inden-1-yl)-6-methoxycyclohexa-2,4-dien-1-yl]ethanone?
The IUPAC name of 1-[1-(2-hydroxy-3H-inden-1-yl)-6-methoxycyclohexa-2,4-dien-1-yl]ethanone (CID 168870672) is 1-[1-(2-hydroxy-3H-inden-1-yl)-6-methoxycyclohexa-2,4-dien-1-yl]ethanone.
What is the SMILES notation for 1-[1-(2-hydroxy-3H-inden-1-yl)-6-methoxycyclohexa-2,4-dien-1-yl]ethanone?
The canonical SMILES for 1-[1-(2-hydroxy-3H-inden-1-yl)-6-methoxycyclohexa-2,4-dien-1-yl]ethanone is COC1C=CC=CC1(C(C)=O)C1=C(O)Cc2ccccc21.
What is the InChIKey of 1-[1-(2-hydroxy-3H-inden-1-yl)-6-methoxycyclohexa-2,4-dien-1-yl]ethanone?
The InChIKey is AYKXUAQGASDTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-12(19)18(10-6-5-9-16(18)21-2)17-14-8-4-3-7-13(14)11-15(17)20/h3-10,16,20H,11H2,1-2H3.
What are the key properties of 1-[1-(2-hydroxy-3H-inden-1-yl)-6-methoxycyclohexa-2,4-dien-1-yl]ethanone?
1-[1-(2-hydroxy-3H-inden-1-yl)-6-methoxycyclohexa-2,4-dien-1-yl]ethanone has a molecular weight of 282.34 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-hydroxy-3H-inden-1-yl)-6-methoxycyclohexa-2,4-dien-1-yl]ethanone is sourced from PubChem (CID 168870672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).