4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoic acid

C28H20BrF4NO7 — CID 121301265

About 4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoic acid

4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoic acid (PubChem CID 121301265) has the molecular formula C28H20BrF4NO7 and a molecular weight of 638.36 g/mol. Its IUPAC name is 4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoic acid
• PubChem CID: 121301265
• Molecular Formula: C28H20BrF4NO7
• Molecular Weight: 638.36 g/mol
• Exact Mass: 637.04
• IUPAC Name: 4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoic acid
• SMILES: O=C(O)c1ccc([C@H]2C[C@@H](NC(=O)C3(c4cc5c(cc4Br)OC(F)(F)O5)CC3)c3ccc(OC(F)F)cc3O2)cc1
• InChI: InChI=1S/C28H20BrF4NO7/c29-18-11-23-22(40-28(32,33)41-23)10-17(18)27(7-8-27)25(37)34-19-12-20(13-1-3-14(4-2-13)24(35)36)39-21-9-15(38-26(30)31)5-6-16(19)21/h1-6,9-11,19-20,26H,7-8,12H2,(H,34,37)(H,35,36)/t19-,20-/m1/s1
• InChIKey: WJSYAUBTRHCJQI-WOJBJXKFSA-N
• XLogP: 6.48
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.36
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoic acid?

The IUPAC name of 4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoic acid (CID 121301265) is 4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoic acid.

What is the SMILES notation for 4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoic acid?

The canonical SMILES for 4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoic acid is O=C(O)c1ccc([C@H]2C[C@@H](NC(=O)C3(c4cc5c(cc4Br)OC(F)(F)O5)CC3)c3ccc(OC(F)F)cc3O2)cc1.

What is the InChIKey of 4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoic acid?

The InChIKey is WJSYAUBTRHCJQI-WOJBJXKFSA-N. The full InChI is InChI=1S/C28H20BrF4NO7/c29-18-11-23-22(40-28(32,33)41-23)10-17(18)27(7-8-27)25(37)34-19-12-20(13-1-3-14(4-2-13)24(35)36)39-21-9-15(38-26(30)31)5-6-16(19)21/h1-6,9-11,19-20,26H,7-8,12H2,(H,34,37)(H,35,36)/t19-,20-/m1/s1.

What are the key properties of 4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoic acid?

4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoic acid has a molecular weight of 638.36 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoic acid is sourced from PubChem (CID 121301265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).