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

C20H22Cl2O5 — CID 70517094

IUPAC2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-4-methoxybutanoic acid
SMILESCCC12CCC(=O)C=C1c1c(cc(OC(CCOC)C(=O)O)c(Cl)c1Cl)C2
InChIInChI=1S/C20H22Cl2O5/c1-3-20-6-4-12(23)9-13(20)16-11(10-20)8-15(17(21)18(16)22)27-14(19(24)25)5-7-26-2/h8-9,14H,3-7,10H2,1-2H3,(H,24,25)
InChIKeyBKEZEHWBRPRMIA-UHFFFAOYSA-N
MW413.30 g/mol
LogP4.56
Rot. Bonds7

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

2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-4-methoxybutanoic acid (PubChem CID 70517094) has the molecular formula C20H22Cl2O5 and a molecular weight of 413.30 g/mol. Its IUPAC name is 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-4-methoxybutanoic acid
PubChem CID70517094
Molecular FormulaC20H22Cl2O5
Molecular Weight413.30 g/mol
Exact Mass412.08
IUPAC Name2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-4-methoxybutanoic acid
SMILESCCC12CCC(=O)C=C1c1c(cc(OC(CCOC)C(=O)O)c(Cl)c1Cl)C2
InChIInChI=1S/C20H22Cl2O5/c1-3-20-6-4-12(23)9-13(20)16-11(10-20)8-15(17(21)18(16)22)27-14(19(24)25)5-7-26-2/h8-9,14H,3-7,10H2,1-2H3,(H,24,25)
InChIKeyBKEZEHWBRPRMIA-UHFFFAOYSA-N
XLogP4.56
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-5-hydroxy-4-oxopentanoic acid
CID 70517272
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
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
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
5,6-dichloro-7-hydroxy-9a-propan-2-yl-2,9-dihydro-1H-fluoren-3-one
CID 20520823
(2S)-2-[4-bromo-2-(1,1-difluoropropyl)phenoxy]-4-methoxybutanoic acid
CID 155744382

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]-4-methoxybutanoic acid?
The IUPAC name of 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-4-methoxybutanoic acid (CID 70517094) is 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-4-methoxybutanoic acid is CCC12CCC(=O)C=C1c1c(cc(OC(CCOC)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]-4-methoxybutanoic acid?
The InChIKey is BKEZEHWBRPRMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2O5/c1-3-20-6-4-12(23)9-13(20)16-11(10-20)8-15(17(21)18(16)22)27-14(19(24)25)5-7-26-2/h8-9,14H,3-7,10H2,1-2H3,(H,24,25).
What are the key properties of 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-4-methoxybutanoic acid?
2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-4-methoxybutanoic acid has a molecular weight of 413.30 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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]-4-methoxybutanoic acid is sourced from PubChem (CID 70517094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).