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

C29H25F2NO7 — CID 121345222

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

methyl 3-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate (PubChem CID 121345222) has the molecular formula C29H25F2NO7 and a molecular weight of 537.52 g/mol. Its IUPAC name is methyl 3-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
• PubChem CID: 121345222
• Molecular Formula: C29H25F2NO7
• Molecular Weight: 537.52 g/mol
• Exact Mass: 537.16
• IUPAC Name: methyl 3-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
• SMILES: COC(=O)c1cccc([C@H]2C[C@@H](NC(=O)C3C(c4ccc5c(c4)OCO5)C3(F)F)c3ccc(OC)cc3O2)c1
• InChI: InChI=1S/C29H25F2NO7/c1-35-18-7-8-19-20(13-22(39-23(19)12-18)15-4-3-5-17(10-15)28(34)36-2)32-27(33)26-25(29(26,30)31)16-6-9-21-24(11-16)38-14-37-21/h3-12,20,22,25-26H,13-14H2,1-2H3,(H,32,33)/t20-,22-,25?,26?/m1/s1
• InChIKey: DPUVUFSTTNKHLA-AEKCAHEKSA-N
• XLogP: 4.94
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.52
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 3-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate (CID 121345222) is methyl 3-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate.

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

The canonical SMILES for methyl 3-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate is COC(=O)c1cccc([C@H]2C[C@@H](NC(=O)C3C(c4ccc5c(c4)OCO5)C3(F)F)c3ccc(OC)cc3O2)c1.

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

The InChIKey is DPUVUFSTTNKHLA-AEKCAHEKSA-N. The full InChI is InChI=1S/C29H25F2NO7/c1-35-18-7-8-19-20(13-22(39-23(19)12-18)15-4-3-5-17(10-15)28(34)36-2)32-27(33)26-25(29(26,30)31)16-6-9-21-24(11-16)38-14-37-21/h3-12,20,22,25-26H,13-14H2,1-2H3,(H,32,33)/t20-,22-,25?,26?/m1/s1.

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

methyl 3-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate has a molecular weight of 537.52 g/mol, XLogP of 4.94, 6 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-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate is sourced from PubChem (CID 121345222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).