methyl 4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate

C29H24BrF2NO7 — CID 121301427

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

methyl 4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate (PubChem CID 121301427) has the molecular formula C29H24BrF2NO7 and a molecular weight of 616.41 g/mol. Its IUPAC name is methyl 4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
• PubChem CID: 121301427
• Molecular Formula: C29H24BrF2NO7
• Molecular Weight: 616.41 g/mol
• Exact Mass: 615.07
• IUPAC Name: methyl 4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
• SMILES: COC(=O)c1ccc([C@H]2C[C@@H](NC(=O)C3(c4cc5c(cc4Br)OC(F)(F)O5)CC3)c3ccc(OC)cc3O2)cc1
• InChI: InChI=1S/C29H24BrF2NO7/c1-36-17-7-8-18-21(14-22(38-23(18)11-17)15-3-5-16(6-4-15)26(34)37-2)33-27(35)28(9-10-28)19-12-24-25(13-20(19)30)40-29(31,32)39-24/h3-8,11-13,21-22H,9-10,14H2,1-2H3,(H,33,35)/t21-,22-/m1/s1
• InChIKey: QXSHMDNLAYEXAJ-FGZHOGPDSA-N
• XLogP: 5.98
• 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	616.41
LogP ≤ 5	5.98
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-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate?

The IUPAC name of methyl 4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate (CID 121301427) is methyl 4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate.

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

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

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

The InChIKey is QXSHMDNLAYEXAJ-FGZHOGPDSA-N. The full InChI is InChI=1S/C29H24BrF2NO7/c1-36-17-7-8-18-21(14-22(38-23(18)11-17)15-3-5-16(6-4-15)26(34)37-2)33-27(35)28(9-10-28)19-12-24-25(13-20(19)30)40-29(31,32)39-24/h3-8,11-13,21-22H,9-10,14H2,1-2H3,(H,33,35)/t21-,22-/m1/s1.

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

methyl 4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate has a molecular weight of 616.41 g/mol, XLogP of 5.98, 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-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate is sourced from PubChem (CID 121301427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).