3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoic acid

C27H20F3NO6 — CID 121301297

About 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoic acid

3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoic acid (PubChem CID 121301297) has the molecular formula C27H20F3NO6 and a molecular weight of 511.45 g/mol. Its IUPAC name is 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoic acid
• PubChem CID: 121301297
• Molecular Formula: C27H20F3NO6
• Molecular Weight: 511.45 g/mol
• Exact Mass: 511.12
• IUPAC Name: 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoic acid
• SMILES: O=C(O)c1cccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(F)cc3O2)c1
• InChI: InChI=1S/C27H20F3NO6/c28-17-5-6-18-19(13-21(35-22(18)12-17)14-2-1-3-15(10-14)24(32)33)31-25(34)26(8-9-26)16-4-7-20-23(11-16)37-27(29,30)36-20/h1-7,10-12,19,21H,8-9,13H2,(H,31,34)(H,32,33)/t19-,21-/m1/s1
• InChIKey: UTVVEKUCCRQJLL-TZIWHRDSSA-N
• XLogP: 5.26
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.45
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoic acid?

The IUPAC name of 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoic acid (CID 121301297) is 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoic acid.

What is the SMILES notation for 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoic acid?

The canonical SMILES for 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoic acid is O=C(O)c1cccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(F)cc3O2)c1.

What is the InChIKey of 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoic acid?

The InChIKey is UTVVEKUCCRQJLL-TZIWHRDSSA-N. The full InChI is InChI=1S/C27H20F3NO6/c28-17-5-6-18-19(13-21(35-22(18)12-17)14-2-1-3-15(10-14)24(32)33)31-25(34)26(8-9-26)16-4-7-20-23(11-16)37-27(29,30)36-20/h1-7,10-12,19,21H,8-9,13H2,(H,31,34)(H,32,33)/t19-,21-/m1/s1.

What are the key properties of 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoic acid?

3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoic acid has a molecular weight of 511.45 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoic acid is sourced from PubChem (CID 121301297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).