methyl 4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]benzoate

C28H22BrF2NO7 — CID 141498255

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

methyl 4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]benzoate (PubChem CID 141498255) has the molecular formula C28H22BrF2NO7 and a molecular weight of 602.38 g/mol. Its IUPAC name is methyl 4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-7-hydroxy-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)cyclopropyl]carbamoyl]-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]benzoate
• PubChem CID: 141498255
• Molecular Formula: C28H22BrF2NO7
• Molecular Weight: 602.38 g/mol
• Exact Mass: 601.05
• IUPAC Name: methyl 4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]benzoate
• SMILES: COC(=O)c1ccc([C@H]2C[C@@H](C(=O)NC3(c4cc5c(cc4Br)OC(F)(F)O5)CC3)c3ccc(O)cc3O2)cc1
• InChI: InChI=1S/C28H22BrF2NO7/c1-36-26(35)15-4-2-14(3-5-15)21-11-18(17-7-6-16(33)10-22(17)37-21)25(34)32-27(8-9-27)19-12-23-24(13-20(19)29)39-28(30,31)38-23/h2-7,10,12-13,18,21,33H,8-9,11H2,1H3,(H,32,34)/t18-,21-/m1/s1
• InChIKey: RPZZMXYTCPWQCW-WIYYLYMNSA-N
• XLogP: 5.68
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.38
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
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)cyclopropyl]carbamoyl]-7-hydroxy-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)cyclopropyl]carbamoyl]-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]benzoate (CID 141498255) is methyl 4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-7-hydroxy-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)cyclopropyl]carbamoyl]-7-hydroxy-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)cyclopropyl]carbamoyl]-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]benzoate is COC(=O)c1ccc([C@H]2C[C@@H](C(=O)NC3(c4cc5c(cc4Br)OC(F)(F)O5)CC3)c3ccc(O)cc3O2)cc1.

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

The InChIKey is RPZZMXYTCPWQCW-WIYYLYMNSA-N. The full InChI is InChI=1S/C28H22BrF2NO7/c1-36-26(35)15-4-2-14(3-5-15)21-11-18(17-7-6-16(33)10-22(17)37-21)25(34)32-27(8-9-27)19-12-23-24(13-20(19)29)39-28(30,31)38-23/h2-7,10,12-13,18,21,33H,8-9,11H2,1H3,(H,32,34)/t18-,21-/m1/s1.

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

methyl 4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]benzoate has a molecular weight of 602.38 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 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)cyclopropyl]carbamoyl]-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]benzoate is sourced from PubChem (CID 141498255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).