ethyl 4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoate

C20H19F3O4 — CID 59492815

IUPACethyl 4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoate
SMILESCCOC(=O)CCCOc1ccc2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C20H19F3O4/c1-2-26-18(24)8-5-11-27-13-9-10-15-14-6-3-4-7-16(14)19(25,17(15)12-13)20(21,22)23/h3-4,6-7,9-10,12,25H,2,5,8,11H2,1H3
InChIKeyDLKKPROQZSVFBD-UHFFFAOYSA-N
MW380.36 g/mol
LogP4.19
Rot. Bonds6

About ethyl 4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoate

ethyl 4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoate (PubChem CID 59492815) has the molecular formula C20H19F3O4 and a molecular weight of 380.36 g/mol. Its IUPAC name is ethyl 4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoate.

Molecular Properties

Compound Nameethyl 4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoate
PubChem CID59492815
Molecular FormulaC20H19F3O4
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC Nameethyl 4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoate
SMILESCCOC(=O)CCCOc1ccc2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C20H19F3O4/c1-2-26-18(24)8-5-11-27-13-9-10-15-14-6-3-4-7-16(14)19(25,17(15)12-13)20(21,22)23/h3-4,6-7,9-10,12,25H,2,5,8,11H2,1H3
InChIKeyDLKKPROQZSVFBD-UHFFFAOYSA-N
XLogP4.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

DS-1558
CID 45107312
2-[(1S)-5-{3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10455681
2-[(1S)-5-(3-phenoxypropoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110418
2-[(1S)-5-{3-[4-(trifluoromethyl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110419
2-[(1S)-5-[3-(4-methoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110420
2-[(1S)-5-[3-(4-ethoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110421
2-[(1S)-5-[3-(4-phenylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110422
2-[(1S)-5-[3-(3,4-dimethylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110423
2-[(1S)-5-[3-(2,4-dimethylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110424
2-[(1S)-5-[3-(2-methoxy-4-methylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110426
2-[(1S)-5-[3-(4-ethylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110511
2-[(1S)-5-{3-[4-(trifluoromethoxy)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110512

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoate?
The IUPAC name of ethyl 4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoate (CID 59492815) is ethyl 4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoate.
What is the SMILES notation for ethyl 4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoate?
The canonical SMILES for ethyl 4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoate is CCOC(=O)CCCOc1ccc2c(c1)C(O)(C(F)(F)F)c1ccccc1-2.
What is the InChIKey of ethyl 4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoate?
The InChIKey is DLKKPROQZSVFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O4/c1-2-26-18(24)8-5-11-27-13-9-10-15-14-6-3-4-7-16(14)19(25,17(15)12-13)20(21,22)23/h3-4,6-7,9-10,12,25H,2,5,8,11H2,1H3.
What are the key properties of ethyl 4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoate?
ethyl 4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoate has a molecular weight of 380.36 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutanoate is sourced from PubChem (CID 59492815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).