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

C28H23F2NO7 — CID 121345207

IUPACmethyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C[C@@H](NC(=O)C3C(c4ccc5c(c4)OCO5)C3(F)F)c3ccc(O)cc3O2)cc1
InChIInChI=1S/C28H23F2NO7/c1-35-27(34)15-4-2-14(3-5-15)21-12-19(18-8-7-17(32)11-22(18)38-21)31-26(33)25-24(28(25,29)30)16-6-9-20-23(10-16)37-13-36-20/h2-11,19,21,24-25,32H,12-13H2,1H3,(H,31,33)/t19-,21-,24?,25?/m1/s1
InChIKeyZPIJAQFYOWWCNE-ORAUJRPJSA-N
MW523.49 g/mol
LogP4.64
Rot. Bonds5

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

methyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]benzoate (PubChem CID 121345207) has the molecular formula C28H23F2NO7 and a molecular weight of 523.49 g/mol. Its IUPAC name is methyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]benzoate
PubChem CID121345207
Molecular FormulaC28H23F2NO7
Molecular Weight523.49 g/mol
Exact Mass523.14
IUPAC Namemethyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C[C@@H](NC(=O)C3C(c4ccc5c(c4)OCO5)C3(F)F)c3ccc(O)cc3O2)cc1
InChIInChI=1S/C28H23F2NO7/c1-35-27(34)15-4-2-14(3-5-15)21-12-19(18-8-7-17(32)11-22(18)38-21)31-26(33)25-24(28(25,29)30)16-6-9-20-23(10-16)37-13-36-20/h2-11,19,21,24-25,32H,12-13H2,1H3,(H,31,33)/t19-,21-,24?,25?/m1/s1
InChIKeyZPIJAQFYOWWCNE-ORAUJRPJSA-N
XLogP4.64
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.49
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

Galicaftor
CID 121301049
CFTR corrector 4
CID 121301295
Galicaftor (ABBV-2222)
CID 146013863
[(2S,3S,4S,4aR)-7-benzoyloxy-3,4-dihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] benzoate
CID 24956921
3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid
CID 121301024
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
CID 121301071
3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid
CID 121301099
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-{(2R)-2-[3-(hydroxymethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl}cyclopropanecarboxamide
CID 121301194
3-[(2R,4R)-4-({[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbonyl}amino)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]benzoic acid
CID 121301270
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropanecarboxamide
CID 121301272
3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid
CID 121301281
3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoic acid
CID 121301297

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]benzoate (CID 121345207) is methyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]benzoate is COC(=O)c1ccc([C@H]2C[C@@H](NC(=O)C3C(c4ccc5c(c4)OCO5)C3(F)F)c3ccc(O)cc3O2)cc1.
What is the InChIKey of methyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]benzoate?
The InChIKey is ZPIJAQFYOWWCNE-ORAUJRPJSA-N. The full InChI is InChI=1S/C28H23F2NO7/c1-35-27(34)15-4-2-14(3-5-15)21-12-19(18-8-7-17(32)11-22(18)38-21)31-26(33)25-24(28(25,29)30)16-6-9-20-23(10-16)37-13-36-20/h2-11,19,21,24-25,32H,12-13H2,1H3,(H,31,33)/t19-,21-,24?,25?/m1/s1.
What are the key properties of methyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]benzoate?
methyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]benzoate has a molecular weight of 523.49 g/mol, XLogP of 4.64, 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-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]benzoate is sourced from PubChem (CID 121345207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).