[7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-2,3-dihydrochromen-4-yl] carbamate

C18H15F2NO5 — CID 175253135

IUPAC[7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-2,3-dihydrochromen-4-yl] carbamate
SMILESCC1(OC(N)=O)CCOc2cc(-c3ccc4c(c3)OC(F)(F)O4)ccc21
InChIInChI=1S/C18H15F2NO5/c1-17(26-16(21)22)6-7-23-14-8-10(2-4-12(14)17)11-3-5-13-15(9-11)25-18(19,20)24-13/h2-5,8-9H,6-7H2,1H3,(H2,21,22)
InChIKeyFTJFHSSMYBKWRM-UHFFFAOYSA-N
MW363.32 g/mol
LogP3.77
Rot. Bonds2

About [7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-2,3-dihydrochromen-4-yl] carbamate

[7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-2,3-dihydrochromen-4-yl] carbamate (PubChem CID 175253135) has the molecular formula C18H15F2NO5 and a molecular weight of 363.32 g/mol. Its IUPAC name is [7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-2,3-dihydrochromen-4-yl] carbamate.

Molecular Properties

Compound Name[7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-2,3-dihydrochromen-4-yl] carbamate
PubChem CID175253135
Molecular FormulaC18H15F2NO5
Molecular Weight363.32 g/mol
Exact Mass363.09
IUPAC Name[7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-2,3-dihydrochromen-4-yl] carbamate
SMILESCC1(OC(N)=O)CCOc2cc(-c3ccc4c(c3)OC(F)(F)O4)ccc21
InChIInChI=1S/C18H15F2NO5/c1-17(26-16(21)22)6-7-23-14-8-10(2-4-12(14)17)11-3-5-13-15(9-11)25-18(19,20)24-13/h2-5,8-9H,6-7H2,1H3,(H2,21,22)
InChIKeyFTJFHSSMYBKWRM-UHFFFAOYSA-N
XLogP3.77
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 53.77
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)-4-methyl-2,3-dihydrochromen-4-yl] carbamate?
The IUPAC name of [7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-2,3-dihydrochromen-4-yl] carbamate (CID 175253135) is [7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-2,3-dihydrochromen-4-yl] carbamate.
What is the SMILES notation for [7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-2,3-dihydrochromen-4-yl] carbamate?
The canonical SMILES for [7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-2,3-dihydrochromen-4-yl] carbamate is CC1(OC(N)=O)CCOc2cc(-c3ccc4c(c3)OC(F)(F)O4)ccc21.
What is the InChIKey of [7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-2,3-dihydrochromen-4-yl] carbamate?
The InChIKey is FTJFHSSMYBKWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2NO5/c1-17(26-16(21)22)6-7-23-14-8-10(2-4-12(14)17)11-3-5-13-15(9-11)25-18(19,20)24-13/h2-5,8-9H,6-7H2,1H3,(H2,21,22).
What are the key properties of [7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-2,3-dihydrochromen-4-yl] carbamate?
[7-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-2,3-dihydrochromen-4-yl] carbamate has a molecular weight of 363.32 g/mol, XLogP of 3.77, 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)-4-methyl-2,3-dihydrochromen-4-yl] carbamate is sourced from PubChem (CID 175253135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).