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

C28H23F2NO6 — CID 121301079

About 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methyl-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-methyl-3,4-dihydro-2H-chromen-2-yl]benzoic acid (PubChem CID 121301079) has the molecular formula C28H23F2NO6 and a molecular weight of 507.49 g/mol. Its IUPAC name is 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methyl-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-methyl-3,4-dihydro-2H-chromen-2-yl]benzoic acid
• PubChem CID: 121301079
• Molecular Formula: C28H23F2NO6
• Molecular Weight: 507.49 g/mol
• Exact Mass: 507.15
• IUPAC Name: 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methyl-3,4-dihydro-2H-chromen-2-yl]benzoic acid
• SMILES: Cc1ccc2c(c1)O[C@@H](c1cccc(C(=O)O)c1)C[C@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
• InChI: InChI=1S/C28H23F2NO6/c1-15-5-7-19-20(14-22(35-23(19)11-15)16-3-2-4-17(12-16)25(32)33)31-26(34)27(9-10-27)18-6-8-21-24(13-18)37-28(29,30)36-21/h2-8,11-13,20,22H,9-10,14H2,1H3,(H,31,34)(H,32,33)/t20-,22-/m1/s1
• InChIKey: BOFFDTYASKWXTL-IFMALSPDSA-N
• XLogP: 5.43
• 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	507.49
LogP ≤ 5	5.43
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-methyl-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-methyl-3,4-dihydro-2H-chromen-2-yl]benzoic acid (CID 121301079) is 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methyl-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-methyl-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-methyl-3,4-dihydro-2H-chromen-2-yl]benzoic acid is Cc1ccc2c(c1)O[C@@H](c1cccc(C(=O)O)c1)C[C@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.

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

The InChIKey is BOFFDTYASKWXTL-IFMALSPDSA-N. The full InChI is InChI=1S/C28H23F2NO6/c1-15-5-7-19-20(14-22(35-23(19)11-15)16-3-2-4-17(12-16)25(32)33)31-26(34)27(9-10-27)18-6-8-21-24(13-18)37-28(29,30)36-21/h2-8,11-13,20,22H,9-10,14H2,1H3,(H,31,34)(H,32,33)/t20-,22-/m1/s1.

What are the key properties of 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methyl-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-methyl-3,4-dihydro-2H-chromen-2-yl]benzoic acid has a molecular weight of 507.49 g/mol, XLogP of 5.43, 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-methyl-3,4-dihydro-2H-chromen-2-yl]benzoic acid is sourced from PubChem (CID 121301079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).