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

C30H26F3NO7 — CID 141498265

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

methyl 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-7-(2-fluoroethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate (PubChem CID 141498265) has the molecular formula C30H26F3NO7 and a molecular weight of 569.53 g/mol. Its IUPAC name is methyl 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-7-(2-fluoroethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-7-(2-fluoroethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate
• PubChem CID: 141498265
• Molecular Formula: C30H26F3NO7
• Molecular Weight: 569.53 g/mol
• Exact Mass: 569.17
• IUPAC Name: methyl 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-7-(2-fluoroethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate
• SMILES: COC(=O)c1cccc([C@H]2C[C@@H](C(=O)NC3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(OCCF)cc3O2)c1
• InChI: InChI=1S/C30H26F3NO7/c1-37-28(36)18-4-2-3-17(13-18)24-16-22(21-7-6-20(38-12-11-31)15-25(21)39-24)27(35)34-29(9-10-29)19-5-8-23-26(14-19)41-30(32,33)40-23/h2-8,13-15,22,24H,9-12,16H2,1H3,(H,34,35)/t22-,24-/m1/s1
• InChIKey: PXMNZAKANMFHSY-ISKFKSNPSA-N
• XLogP: 5.56
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.53
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-7-(2-fluoroethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate (CID 141498265) is methyl 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-7-(2-fluoroethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate.

What is the SMILES notation for methyl 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-7-(2-fluoroethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate?

The canonical SMILES for methyl 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-7-(2-fluoroethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate is COC(=O)c1cccc([C@H]2C[C@@H](C(=O)NC3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(OCCF)cc3O2)c1.

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

The InChIKey is PXMNZAKANMFHSY-ISKFKSNPSA-N. The full InChI is InChI=1S/C30H26F3NO7/c1-37-28(36)18-4-2-3-17(13-18)24-16-22(21-7-6-20(38-12-11-31)15-25(21)39-24)27(35)34-29(9-10-29)19-5-8-23-26(14-19)41-30(32,33)40-23/h2-8,13-15,22,24H,9-12,16H2,1H3,(H,34,35)/t22-,24-/m1/s1.

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

methyl 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-7-(2-fluoroethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate has a molecular weight of 569.53 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-7-(2-fluoroethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate is sourced from PubChem (CID 141498265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).