2-[[(8aR)-3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid

C17H16Cl2O4 — CID 12806940

IUPAC2-[[(8aR)-3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid
SMILESCC[C@]12CCC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2
InChIInChI=1S/C17H16Cl2O4/c1-2-17-4-3-10(20)6-11(17)14-9(7-17)5-12(15(18)16(14)19)23-8-13(21)22/h5-6H,2-4,7-8H2,1H3,(H,21,22)/t17-/m1/s1
InChIKeyNYZSXIKHLKEESE-QGZVFWFLSA-N
MW355.22 g/mol
LogP4.16
Rot. Bonds4

About 2-[[(8aR)-3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid

2-[[(8aR)-3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid (PubChem CID 12806940) has the molecular formula C17H16Cl2O4 and a molecular weight of 355.22 g/mol. Its IUPAC name is 2-[[(8aR)-3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(8aR)-3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid
PubChem CID12806940
Molecular FormulaC17H16Cl2O4
Molecular Weight355.22 g/mol
Exact Mass354.04
IUPAC Name2-[[(8aR)-3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid
SMILESCC[C@]12CCC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2
InChIInChI=1S/C17H16Cl2O4/c1-2-17-4-3-10(20)6-11(17)14-9(7-17)5-12(15(18)16(14)19)23-8-13(21)22/h5-6H,2-4,7-8H2,1H3,(H,21,22)/t17-/m1/s1
InChIKeyNYZSXIKHLKEESE-QGZVFWFLSA-N
XLogP4.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[(8aR)-3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid with MolForge

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Related Compounds

5,6-dichloro-9a-ethyl-7-(2-imidazol-1-yl-2-oxoethoxy)-2,9-dihydro-1H-fluoren-3-one;2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetic acid
CID 70554953
2-[(3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl)oxy]-N-methylsulfonylacetamide
CID 14306607
2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-4-methoxybutanoic acid
CID 70517094
2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-5-hydroxy-4-oxopentanoic acid
CID 70517272
2-[[(8aR)-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]-N'-methylethanimidamide;hydrochloride
CID 70438284
2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-4-ylpropanoic acid
CID 70517333
2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]ethanimidamide
CID 21289571
2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-3-ylpropanoic acid
CID 20520853
2-[(3,4-dichloro-6,9-dioxo-8a-propyl-7,8-dihydrofluoren-2-yl)oxy]acetamide;2-[(3,4-dichloro-6,9-dioxo-8a-propyl-7,8-dihydrofluoren-2-yl)oxy]acetic acid
CID 70387287
2-[[(8aR)-9-acetyloxy-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid
CID 22841135
2-[(6,7-dichloro-2-cyclopropyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]acetic acid
CID 70552076
2-[[2-butyl-6,7-dichloro-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid
CID 20520862

Frequently Asked Questions

What is the IUPAC name of 2-[[(8aR)-3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid?
The IUPAC name of 2-[[(8aR)-3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid (CID 12806940) is 2-[[(8aR)-3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(8aR)-3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(8aR)-3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid is CC[C@]12CCC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2.
What is the InChIKey of 2-[[(8aR)-3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid?
The InChIKey is NYZSXIKHLKEESE-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H16Cl2O4/c1-2-17-4-3-10(20)6-11(17)14-9(7-17)5-12(15(18)16(14)19)23-8-13(21)22/h5-6H,2-4,7-8H2,1H3,(H,21,22)/t17-/m1/s1.
What are the key properties of 2-[[(8aR)-3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid?
2-[[(8aR)-3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid has a molecular weight of 355.22 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8aR)-3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid is sourced from PubChem (CID 12806940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).