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

C20H20Cl2O5 — CID 12806949

IUPAC2-oxopropyl 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate
SMILESCCC12CCC(=O)C=C1c1c(cc(OCC(=O)OCC(C)=O)c(Cl)c1Cl)C2
InChIInChI=1S/C20H20Cl2O5/c1-3-20-5-4-13(24)7-14(20)17-12(8-20)6-15(18(21)19(17)22)26-10-16(25)27-9-11(2)23/h6-7H,3-5,8-10H2,1-2H3
InChIKeyYAOUXXXOYQPUJZ-UHFFFAOYSA-N
MW411.28 g/mol
LogP4.20
Rot. Bonds6

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

2-oxopropyl 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate (PubChem CID 12806949) has the molecular formula C20H20Cl2O5 and a molecular weight of 411.28 g/mol. Its IUPAC name is 2-oxopropyl 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate.

Molecular Properties

Compound Name2-oxopropyl 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate
PubChem CID12806949
Molecular FormulaC20H20Cl2O5
Molecular Weight411.28 g/mol
Exact Mass410.07
IUPAC Name2-oxopropyl 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate
SMILESCCC12CCC(=O)C=C1c1c(cc(OCC(=O)OCC(C)=O)c(Cl)c1Cl)C2
InChIInChI=1S/C20H20Cl2O5/c1-3-20-5-4-13(24)7-14(20)17-12(8-20)6-15(18(21)19(17)22)26-10-16(25)27-9-11(2)23/h6-7H,3-5,8-10H2,1-2H3
InChIKeyYAOUXXXOYQPUJZ-UHFFFAOYSA-N
XLogP4.20
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate?
The IUPAC name of 2-oxopropyl 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate (CID 12806949) is 2-oxopropyl 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate.
What is the SMILES notation for 2-oxopropyl 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate?
The canonical SMILES for 2-oxopropyl 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate is CCC12CCC(=O)C=C1c1c(cc(OCC(=O)OCC(C)=O)c(Cl)c1Cl)C2.
What is the InChIKey of 2-oxopropyl 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate?
The InChIKey is YAOUXXXOYQPUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2O5/c1-3-20-5-4-13(24)7-14(20)17-12(8-20)6-15(18(21)19(17)22)26-10-16(25)27-9-11(2)23/h6-7H,3-5,8-10H2,1-2H3.
What are the key properties of 2-oxopropyl 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate?
2-oxopropyl 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate has a molecular weight of 411.28 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate is sourced from PubChem (CID 12806949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).