tert-butyl 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetate

C18H25FO3 — CID 146425948

IUPACtert-butyl 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1cccc2c1CC(C(C)(C)F)OC2
InChIInChI=1S/C18H25FO3/c1-17(2,3)22-16(20)9-12-7-6-8-13-11-21-15(10-14(12)13)18(4,5)19/h6-8,15H,9-11H2,1-5H3
InChIKeyZTRQUSYTMBHQSR-UHFFFAOYSA-N
MW308.39 g/mol
LogP3.76
Rot. Bonds3

About tert-butyl 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetate

tert-butyl 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetate (PubChem CID 146425948) has the molecular formula C18H25FO3 and a molecular weight of 308.39 g/mol. Its IUPAC name is tert-butyl 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetate
PubChem CID146425948
Molecular FormulaC18H25FO3
Molecular Weight308.39 g/mol
Exact Mass308.18
IUPAC Nametert-butyl 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1cccc2c1CC(C(C)(C)F)OC2
InChIInChI=1S/C18H25FO3/c1-17(2,3)22-16(20)9-12-7-6-8-13-11-21-15(10-14(12)13)18(4,5)19/h6-8,15H,9-11H2,1-5H3
InChIKeyZTRQUSYTMBHQSR-UHFFFAOYSA-N
XLogP3.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetate?
The IUPAC name of tert-butyl 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetate (CID 146425948) is tert-butyl 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetate is CC(C)(C)OC(=O)Cc1cccc2c1CC(C(C)(C)F)OC2.
What is the InChIKey of tert-butyl 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetate?
The InChIKey is ZTRQUSYTMBHQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FO3/c1-17(2,3)22-16(20)9-12-7-6-8-13-11-21-15(10-14(12)13)18(4,5)19/h6-8,15H,9-11H2,1-5H3.
What are the key properties of tert-butyl 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetate?
tert-butyl 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetate has a molecular weight of 308.39 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 tert-butyl 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetate is sourced from PubChem (CID 146425948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).