ethyl 3-(3-fluoro-1H-isoindol-5-yl)benzoate

C17H14FNO2 — CID 163978118

IUPACethyl 3-(3-fluoro-1H-isoindol-5-yl)benzoate
SMILESCCOC(=O)c1cccc(-c2ccc3c(c2)C(F)=NC3)c1
InChIInChI=1S/C17H14FNO2/c1-2-21-17(20)13-5-3-4-11(8-13)12-6-7-14-10-19-16(18)15(14)9-12/h3-9H,2,10H2,1H3
InChIKeyYEVZUSFCGXDTOW-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.76
Rot. Bonds3

About ethyl 3-(3-fluoro-1H-isoindol-5-yl)benzoate

ethyl 3-(3-fluoro-1H-isoindol-5-yl)benzoate (PubChem CID 163978118) has the molecular formula C17H14FNO2 and a molecular weight of 283.30 g/mol. Its IUPAC name is ethyl 3-(3-fluoro-1H-isoindol-5-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-(3-fluoro-1H-isoindol-5-yl)benzoate
PubChem CID163978118
Molecular FormulaC17H14FNO2
Molecular Weight283.30 g/mol
Exact Mass283.10
IUPAC Nameethyl 3-(3-fluoro-1H-isoindol-5-yl)benzoate
SMILESCCOC(=O)c1cccc(-c2ccc3c(c2)C(F)=NC3)c1
InChIInChI=1S/C17H14FNO2/c1-2-21-17(20)13-5-3-4-11(8-13)12-6-7-14-10-19-16(18)15(14)9-12/h3-9H,2,10H2,1H3
InChIKeyYEVZUSFCGXDTOW-UHFFFAOYSA-N
XLogP3.76
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-fluoro-1H-isoindol-5-yl)benzoate?
The IUPAC name of ethyl 3-(3-fluoro-1H-isoindol-5-yl)benzoate (CID 163978118) is ethyl 3-(3-fluoro-1H-isoindol-5-yl)benzoate.
What is the SMILES notation for ethyl 3-(3-fluoro-1H-isoindol-5-yl)benzoate?
The canonical SMILES for ethyl 3-(3-fluoro-1H-isoindol-5-yl)benzoate is CCOC(=O)c1cccc(-c2ccc3c(c2)C(F)=NC3)c1.
What is the InChIKey of ethyl 3-(3-fluoro-1H-isoindol-5-yl)benzoate?
The InChIKey is YEVZUSFCGXDTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2/c1-2-21-17(20)13-5-3-4-11(8-13)12-6-7-14-10-19-16(18)15(14)9-12/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 3-(3-fluoro-1H-isoindol-5-yl)benzoate?
ethyl 3-(3-fluoro-1H-isoindol-5-yl)benzoate has a molecular weight of 283.30 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-fluoro-1H-isoindol-5-yl)benzoate is sourced from PubChem (CID 163978118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).