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

C29H23F4NO7 — CID 121301105

IUPACmethyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(OC(F)F)cc3O2)cc1
InChIInChI=1S/C29H23F4NO7/c1-37-25(35)16-4-2-15(3-5-16)22-14-20(19-8-7-18(38-27(30)31)13-23(19)39-22)34-26(36)28(10-11-28)17-6-9-21-24(12-17)41-29(32,33)40-21/h2-9,12-13,20,22,27H,10-11,14H2,1H3,(H,34,36)/t20-,22-/m1/s1
InChIKeyFCAGHEBJPIKLAM-IFMALSPDSA-N
MW573.50 g/mol
LogP5.81
Rot. Bonds7

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

methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate (PubChem CID 121301105) has the molecular formula C29H23F4NO7 and a molecular weight of 573.50 g/mol. Its IUPAC name is methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate
PubChem CID121301105
Molecular FormulaC29H23F4NO7
Molecular Weight573.50 g/mol
Exact Mass573.14
IUPAC Namemethyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(OC(F)F)cc3O2)cc1
InChIInChI=1S/C29H23F4NO7/c1-37-25(35)16-4-2-15(3-5-16)22-14-20(19-8-7-18(38-27(30)31)13-23(19)39-22)34-26(36)28(10-11-28)17-6-9-21-24(12-17)41-29(32,33)40-21/h2-9,12-13,20,22,27H,10-11,14H2,1H3,(H,34,36)/t20-,22-/m1/s1
InChIKeyFCAGHEBJPIKLAM-IFMALSPDSA-N
XLogP5.81
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.50
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate with MolForge

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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-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate (CID 121301105) is methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate is COC(=O)c1ccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(OC(F)F)cc3O2)cc1.
What is the InChIKey of methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate?
The InChIKey is FCAGHEBJPIKLAM-IFMALSPDSA-N. The full InChI is InChI=1S/C29H23F4NO7/c1-37-25(35)16-4-2-15(3-5-16)22-14-20(19-8-7-18(38-27(30)31)13-23(19)39-22)34-26(36)28(10-11-28)17-6-9-21-24(12-17)41-29(32,33)40-21/h2-9,12-13,20,22,27H,10-11,14H2,1H3,(H,34,36)/t20-,22-/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-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate?
methyl 4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate has a molecular weight of 573.50 g/mol, XLogP of 5.81, 7 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-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate is sourced from PubChem (CID 121301105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).