[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid

C20H15ClF4N2O4 — CID 122441234

IUPAC[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1Cc2cc(-c3cc(F)c(C(=O)N4CC(F)(F)C4)c(F)c3)cc(Cl)c2O1
InChIInChI=1S/C20H15ClF4N2O4/c1-26(19(29)30)15-6-11-2-9(3-12(21)17(11)31-15)10-4-13(22)16(14(23)5-10)18(28)27-7-20(24,25)8-27/h2-5,15H,6-8H2,1H3,(H,29,30)
InChIKeyCEHKLQOFQFTZNG-UHFFFAOYSA-N
MW458.80 g/mol
LogP4.25
Rot. Bonds3

About [7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid

[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid (PubChem CID 122441234) has the molecular formula C20H15ClF4N2O4 and a molecular weight of 458.80 g/mol. Its IUPAC name is [7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid
PubChem CID122441234
Molecular FormulaC20H15ClF4N2O4
Molecular Weight458.80 g/mol
Exact Mass458.07
IUPAC Name[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1Cc2cc(-c3cc(F)c(C(=O)N4CC(F)(F)C4)c(F)c3)cc(Cl)c2O1
InChIInChI=1S/C20H15ClF4N2O4/c1-26(19(29)30)15-6-11-2-9(3-12(21)17(11)31-15)10-4-13(22)16(14(23)5-10)18(28)27-7-20(24,25)8-27/h2-5,15H,6-8H2,1H3,(H,29,30)
InChIKeyCEHKLQOFQFTZNG-UHFFFAOYSA-N
XLogP4.25
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.80
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid?
The IUPAC name of [7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid (CID 122441234) is [7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid.
What is the SMILES notation for [7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid?
The canonical SMILES for [7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid is CN(C(=O)O)C1Cc2cc(-c3cc(F)c(C(=O)N4CC(F)(F)C4)c(F)c3)cc(Cl)c2O1.
What is the InChIKey of [7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid?
The InChIKey is CEHKLQOFQFTZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF4N2O4/c1-26(19(29)30)15-6-11-2-9(3-12(21)17(11)31-15)10-4-13(22)16(14(23)5-10)18(28)27-7-20(24,25)8-27/h2-5,15H,6-8H2,1H3,(H,29,30).
What are the key properties of [7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid?
[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid has a molecular weight of 458.80 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-2,3-dihydro-1-benzofuran-2-yl]-methylcarbamic acid is sourced from PubChem (CID 122441234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).