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

C17H16Cl2O4 — CID 12806939

IUPAC2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetic acid
SMILESCCC12CCC(=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)
InChIKeyNYZSXIKHLKEESE-UHFFFAOYSA-N
MW355.22 g/mol
LogP4.16
Rot. Bonds4

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

2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetic acid (PubChem CID 12806939) has the molecular formula C17H16Cl2O4 and a molecular weight of 355.22 g/mol. Its IUPAC name is 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetic acid
PubChem CID12806939
Molecular FormulaC17H16Cl2O4
Molecular Weight355.22 g/mol
Exact Mass354.04
IUPAC Name2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetic acid
SMILESCCC12CCC(=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)
InChIKeyNYZSXIKHLKEESE-UHFFFAOYSA-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

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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]acetic acid?
The IUPAC name of 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetic acid (CID 12806939) is 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetic acid is CCC12CCC(=O)C=C1c1c(cc(OCC(=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]acetic acid?
The InChIKey is NYZSXIKHLKEESE-UHFFFAOYSA-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).
What are the key properties of 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetic acid?
2-[(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-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetic acid is sourced from PubChem (CID 12806939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).