(2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate

C14H16F2O3 — CID 90800135

IUPAC(2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate
SMILESCCCC(=O)OC1c2ccc(OC)cc2C(F)C1F
InChIInChI=1S/C14H16F2O3/c1-3-4-11(17)19-14-9-6-5-8(18-2)7-10(9)12(15)13(14)16/h5-7,12-14H,3-4H2,1-2H3
InChIKeyINNBZHAOHFRBLA-UHFFFAOYSA-N
MW270.27 g/mol
LogP3.44
Rot. Bonds4

About (2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate

(2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate (PubChem CID 90800135) has the molecular formula C14H16F2O3 and a molecular weight of 270.27 g/mol. Its IUPAC name is (2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate.

Molecular Properties

Compound Name(2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate
PubChem CID90800135
Molecular FormulaC14H16F2O3
Molecular Weight270.27 g/mol
Exact Mass270.11
IUPAC Name(2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate
SMILESCCCC(=O)OC1c2ccc(OC)cc2C(F)C1F
InChIInChI=1S/C14H16F2O3/c1-3-4-11(17)19-14-9-6-5-8(18-2)7-10(9)12(15)13(14)16/h5-7,12-14H,3-4H2,1-2H3
InChIKeyINNBZHAOHFRBLA-UHFFFAOYSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl] butanoate
CID 90842495
[2-(2,5-dimethoxyphenyl)acetyl] butanoate
CID 91288887
[(3S)-6-methoxy-2-oxo-1,3-dihydroindol-3-yl] 3-(4-fluorophenyl)propanoate
CID 98185240
3-O-butanoyl 1-O-(3,5-dimethoxyphenyl) benzene-1,3-dicarboxylate
CID 174797515
ethyl 2-hydroxy-2-(4-methoxy-8-tricyclo[7.1.1.02,7]undeca-2(7),3,5-trienyl)acetate
CID 91098697
[4-[3-[(dimethylamino)methyl]-4-hydroxy-6-methoxynaphthalen-2-yl]cyclohexyl] butanoate
CID 139997485
[(3-methoxyphenyl)sulfonylamino] butanoate
CID 90797879
1-(2-bromo-5-methoxyphenyl)pentan-2-one
CID 65327573
1-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 162084347
(3-methoxyphenyl) propaneperoxoate
CID 174743709
(3-methoxyphenyl) 3-aminopropanoate
CID 94254189
[4-(3-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]butan-2-yl] butanoate
CID 146481361

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate?
The IUPAC name of (2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate (CID 90800135) is (2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate.
What is the SMILES notation for (2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate?
The canonical SMILES for (2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate is CCCC(=O)OC1c2ccc(OC)cc2C(F)C1F.
What is the InChIKey of (2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate?
The InChIKey is INNBZHAOHFRBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O3/c1-3-4-11(17)19-14-9-6-5-8(18-2)7-10(9)12(15)13(14)16/h5-7,12-14H,3-4H2,1-2H3.
What are the key properties of (2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate?
(2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate has a molecular weight of 270.27 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-5-methoxy-2,3-dihydro-1H-inden-1-yl) butanoate is sourced from PubChem (CID 90800135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).