2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-5-hydroxy-4-oxopentanoic acid

C20H20Cl2O6 — CID 70517272

IUPAC2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-5-hydroxy-4-oxopentanoic acid
SMILESCCC12CCC(=O)C=C1c1c(cc(OC(CC(=O)CO)C(=O)O)c(Cl)c1Cl)C2
InChIInChI=1S/C20H20Cl2O6/c1-2-20-4-3-11(24)6-13(20)16-10(8-20)5-14(17(21)18(16)22)28-15(19(26)27)7-12(25)9-23/h5-6,15,23H,2-4,7-9H2,1H3,(H,26,27)
InChIKeyWZQFMPPYGHOEER-UHFFFAOYSA-N
MW427.28 g/mol
LogP3.48
Rot. Bonds7

About 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-5-hydroxy-4-oxopentanoic acid

2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-5-hydroxy-4-oxopentanoic acid (PubChem CID 70517272) has the molecular formula C20H20Cl2O6 and a molecular weight of 427.28 g/mol. Its IUPAC name is 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-5-hydroxy-4-oxopentanoic acid.

Molecular Properties

Compound Name2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-5-hydroxy-4-oxopentanoic acid
PubChem CID70517272
Molecular FormulaC20H20Cl2O6
Molecular Weight427.28 g/mol
Exact Mass426.06
IUPAC Name2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-5-hydroxy-4-oxopentanoic acid
SMILESCCC12CCC(=O)C=C1c1c(cc(OC(CC(=O)CO)C(=O)O)c(Cl)c1Cl)C2
InChIInChI=1S/C20H20Cl2O6/c1-2-20-4-3-11(24)6-13(20)16-10(8-20)5-14(17(21)18(16)22)28-15(19(26)27)7-12(25)9-23/h5-6,15,23H,2-4,7-9H2,1H3,(H,26,27)
InChIKeyWZQFMPPYGHOEER-UHFFFAOYSA-N
XLogP3.48
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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]-3-pyridin-4-ylpropanoic acid
CID 70517333
2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-3-ylpropanoic acid
CID 20520853
2-[[(8aR)-3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid
CID 12806940
tert-butyl 2-[[2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetyl]amino]acetate
CID 20520810
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-[[(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-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]ethanimidamide
CID 21289571
2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]acetonitrile
CID 21289570
4-amino-2,3-bis[(3,4-dichloro-6,9-dioxo-8a-propyl-7,8-dihydrofluoren-2-yl)oxy]-4-oxobutanoic acid
CID 70387289
(9aR)-5,6-dichloro-7-[[3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]methoxy]-9a-propyl-2,9-dihydro-1H-fluoren-3-one
CID 20666295

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-5-hydroxy-4-oxopentanoic acid?
The IUPAC name of 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-5-hydroxy-4-oxopentanoic acid (CID 70517272) is 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-5-hydroxy-4-oxopentanoic acid.
What is the SMILES notation for 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-5-hydroxy-4-oxopentanoic acid?
The canonical SMILES for 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-5-hydroxy-4-oxopentanoic acid is CCC12CCC(=O)C=C1c1c(cc(OC(CC(=O)CO)C(=O)O)c(Cl)c1Cl)C2.
What is the InChIKey of 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-5-hydroxy-4-oxopentanoic acid?
The InChIKey is WZQFMPPYGHOEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2O6/c1-2-20-4-3-11(24)6-13(20)16-10(8-20)5-14(17(21)18(16)22)28-15(19(26)27)7-12(25)9-23/h5-6,15,23H,2-4,7-9H2,1H3,(H,26,27).
What are the key properties of 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-5-hydroxy-4-oxopentanoic acid?
2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-5-hydroxy-4-oxopentanoic acid has a molecular weight of 427.28 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-5-hydroxy-4-oxopentanoic acid is sourced from PubChem (CID 70517272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).