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

C20H22Cl2O5 — CID 12806951

IUPAC3-hydroxypropyl 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate
SMILESCCC12CCC(=O)C=C1c1c(cc(OCC(=O)OCCCO)c(Cl)c1Cl)C2
InChIInChI=1S/C20H22Cl2O5/c1-2-20-5-4-13(24)9-14(20)17-12(10-20)8-15(18(21)19(17)22)27-11-16(25)26-7-3-6-23/h8-9,23H,2-7,10-11H2,1H3
InChIKeyCEYZOMVXUMALOD-UHFFFAOYSA-N
MW413.30 g/mol
LogP4.00
Rot. Bonds7

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

3-hydroxypropyl 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate (PubChem CID 12806951) has the molecular formula C20H22Cl2O5 and a molecular weight of 413.30 g/mol. Its IUPAC name is 3-hydroxypropyl 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate.

Molecular Properties

Compound Name3-hydroxypropyl 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate
PubChem CID12806951
Molecular FormulaC20H22Cl2O5
Molecular Weight413.30 g/mol
Exact Mass412.08
IUPAC Name3-hydroxypropyl 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate
SMILESCCC12CCC(=O)C=C1c1c(cc(OCC(=O)OCCCO)c(Cl)c1Cl)C2
InChIInChI=1S/C20H22Cl2O5/c1-2-20-5-4-13(24)9-14(20)17-12(10-20)8-15(18(21)19(17)22)27-11-16(25)26-7-3-6-23/h8-9,23H,2-7,10-11H2,1H3
InChIKeyCEYZOMVXUMALOD-UHFFFAOYSA-N
XLogP4.00
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

Indacrinone
CID 42266
Iaa-94
CID 3667
2-[[(2~{R})-2-butyl-6,7-bis(chloranyl)-2-cyclopentyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]ethanoic acid
CID 6603803
R(+)-Butylindazone
CID 10386195
Dcpib
CID 10071166
((2-n-butyl-6,7-dichloro-2-cyclopentyl-2,3-dihydro-1-oxo-1H-inden-5-yl)oxy)acetic acid, (+)-
CID 5017
(R)-2-((6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)acetic acid
CID 6603874
2-[(2-benzyl-6,7-dichloro-2-methyl-1-oxo-3H-inden-5-yl)oxy]acetic acid
CID 12395596
Ethyl [(5,6-Dichloro-9a-ethyl-3-oxo-1,2,9,9a-tetrahydro-3H-fluoren-7-yl)oxy]acetate
CID 12806936
methyl 2-[(3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate
CID 12806943
2-Oxopropyl [(5,6-Dichloro-9a-ethyl-3-oxo-1,2,9,9a-tetrahydro-3H-fluoren-7-yl)oxy]acetate
CID 12806949
[(5,6-dichloro-3-oxo-9a-propyl-1,2,9,9a-tetrahydro-3H-fluoren-7-yl)oxy]acetic acid
CID 13613310

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate?
The IUPAC name of 3-hydroxypropyl 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate (CID 12806951) is 3-hydroxypropyl 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate.
What is the SMILES notation for 3-hydroxypropyl 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate?
The canonical SMILES for 3-hydroxypropyl 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)OCCCO)c(Cl)c1Cl)C2.
What is the InChIKey of 3-hydroxypropyl 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate?
The InChIKey is CEYZOMVXUMALOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2O5/c1-2-20-5-4-13(24)9-14(20)17-12(10-20)8-15(18(21)19(17)22)27-11-16(25)26-7-3-6-23/h8-9,23H,2-7,10-11H2,1H3.
What are the key properties of 3-hydroxypropyl 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate?
3-hydroxypropyl 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate has a molecular weight of 413.30 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]acetate is sourced from PubChem (CID 12806951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).