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

C29H24F3NO7 — CID 121301199

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

methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]-2-fluorobenzoate (PubChem CID 121301199) has the molecular formula C29H24F3NO7 and a molecular weight of 555.51 g/mol. Its IUPAC name is methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]-2-fluorobenzoate
• PubChem CID: 121301199
• Molecular Formula: C29H24F3NO7
• Molecular Weight: 555.51 g/mol
• Exact Mass: 555.15
• IUPAC Name: methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]-2-fluorobenzoate
• SMILES: COC(=O)c1ccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(OC)cc3O2)cc1F
• InChI: InChI=1S/C29H24F3NO7/c1-36-17-5-7-19-21(14-23(38-24(19)13-17)15-3-6-18(20(30)11-15)26(34)37-2)33-27(35)28(9-10-28)16-4-8-22-25(12-16)40-29(31,32)39-22/h3-8,11-13,21,23H,9-10,14H2,1-2H3,(H,33,35)/t21-,23-/m1/s1
• InChIKey: MISRKXQAPNCHFG-FYYLOGMGSA-N
• XLogP: 5.36
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.51
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]-2-fluorobenzoate (CID 121301199) is methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]-2-fluorobenzoate.

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

The canonical SMILES for methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]-2-fluorobenzoate is COC(=O)c1ccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(OC)cc3O2)cc1F.

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

The InChIKey is MISRKXQAPNCHFG-FYYLOGMGSA-N. The full InChI is InChI=1S/C29H24F3NO7/c1-36-17-5-7-19-21(14-23(38-24(19)13-17)15-3-6-18(20(30)11-15)26(34)37-2)33-27(35)28(9-10-28)16-4-8-22-25(12-16)40-29(31,32)39-22/h3-8,11-13,21,23H,9-10,14H2,1-2H3,(H,33,35)/t21-,23-/m1/s1.

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

methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]-2-fluorobenzoate has a molecular weight of 555.51 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 121301199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).