[7-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-yl] carbamate

C17H13F2NO5 — CID 175252979

IUPAC[7-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESNC(=O)OC1CCOc2cc(-c3ccc4c(c3)OC(F)(F)O4)ccc21
InChIInChI=1S/C17H13F2NO5/c18-17(19)24-13-4-2-10(8-15(13)25-17)9-1-3-11-12(23-16(20)21)5-6-22-14(11)7-9/h1-4,7-8,12H,5-6H2,(H2,20,21)
InChIKeyDWAOXKGZLPQVQU-UHFFFAOYSA-N
MW349.29 g/mol
LogP3.59
Rot. Bonds2

About [7-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-yl] carbamate

[7-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-yl] carbamate (PubChem CID 175252979) has the molecular formula C17H13F2NO5 and a molecular weight of 349.29 g/mol. Its IUPAC name is [7-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-yl] carbamate.

Molecular Properties

Compound Name[7-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-yl] carbamate
PubChem CID175252979
Molecular FormulaC17H13F2NO5
Molecular Weight349.29 g/mol
Exact Mass349.08
IUPAC Name[7-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESNC(=O)OC1CCOc2cc(-c3ccc4c(c3)OC(F)(F)O4)ccc21
InChIInChI=1S/C17H13F2NO5/c18-17(19)24-13-4-2-10(8-15(13)25-17)9-1-3-11-12(23-16(20)21)5-6-22-14(11)7-9/h1-4,7-8,12H,5-6H2,(H2,20,21)
InChIKeyDWAOXKGZLPQVQU-UHFFFAOYSA-N
XLogP3.59
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-yl] carbamate?
The IUPAC name of [7-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-yl] carbamate (CID 175252979) is [7-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-yl] carbamate.
What is the SMILES notation for [7-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-yl] carbamate?
The canonical SMILES for [7-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-yl] carbamate is NC(=O)OC1CCOc2cc(-c3ccc4c(c3)OC(F)(F)O4)ccc21.
What is the InChIKey of [7-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-yl] carbamate?
The InChIKey is DWAOXKGZLPQVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO5/c18-17(19)24-13-4-2-10(8-15(13)25-17)9-1-3-11-12(23-16(20)21)5-6-22-14(11)7-9/h1-4,7-8,12H,5-6H2,(H2,20,21).
What are the key properties of [7-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-yl] carbamate?
[7-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-yl] carbamate has a molecular weight of 349.29 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-yl] carbamate is sourced from PubChem (CID 175252979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).