methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-8-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoate

C28H22F3NO6 — CID 141498261

About methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-8-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoate

methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-8-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoate (PubChem CID 141498261) has the molecular formula C28H22F3NO6 and a molecular weight of 525.48 g/mol. Its IUPAC name is methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-8-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-8-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoate
• PubChem CID: 141498261
• Molecular Formula: C28H22F3NO6
• Molecular Weight: 525.48 g/mol
• Exact Mass: 525.14
• IUPAC Name: methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-8-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoate
• SMILES: COC(=O)c1ccc([C@H]2C[C@@H](C(=O)NC3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3cccc(F)c3O2)cc1
• InChI: InChI=1S/C28H22F3NO6/c1-35-26(34)16-7-5-15(6-8-16)22-14-19(18-3-2-4-20(29)24(18)36-22)25(33)32-27(11-12-27)17-9-10-21-23(13-17)38-28(30,31)37-21/h2-10,13,19,22H,11-12,14H2,1H3,(H,32,33)/t19-,22-/m1/s1
• InChIKey: WTUHEQBBDKWHEW-DENIHFKCSA-N
• XLogP: 5.35
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-8-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoate?

The IUPAC name of methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-8-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoate (CID 141498261) is methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-8-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoate.

What is the SMILES notation for methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-8-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoate?

The canonical SMILES for methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-8-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoate is COC(=O)c1ccc([C@H]2C[C@@H](C(=O)NC3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3cccc(F)c3O2)cc1.

What is the InChIKey of methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-8-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoate?

The InChIKey is WTUHEQBBDKWHEW-DENIHFKCSA-N. The full InChI is InChI=1S/C28H22F3NO6/c1-35-26(34)16-7-5-15(6-8-16)22-14-19(18-3-2-4-20(29)24(18)36-22)25(33)32-27(11-12-27)17-9-10-21-23(13-17)38-28(30,31)37-21/h2-10,13,19,22H,11-12,14H2,1H3,(H,32,33)/t19-,22-/m1/s1.

What are the key properties of methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-8-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoate?

methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-8-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoate has a molecular weight of 525.48 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-8-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoate is sourced from PubChem (CID 141498261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).