methyl 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate

C25H26F2N2O6 — CID 90689235

IUPACmethyl 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
SMILESCCOc1cc(C(CC(=O)OC)n2cc3cccc(NC(=O)C4CC4)c3c2O)ccc1OC(F)F
InChIInChI=1S/C25H26F2N2O6/c1-3-34-20-11-15(9-10-19(20)35-25(26)27)18(12-21(30)33-2)29-13-16-5-4-6-17(22(16)24(29)32)28-23(31)14-7-8-14/h4-6,9-11,13-14,18,25,32H,3,7-8,12H2,1-2H3,(H,28,31)
InChIKeyYKCWMILFPNIDID-UHFFFAOYSA-N
MW488.49 g/mol
LogP4.85
Rot. Bonds10

About methyl 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate

methyl 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate (PubChem CID 90689235) has the molecular formula C25H26F2N2O6 and a molecular weight of 488.49 g/mol. Its IUPAC name is methyl 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
PubChem CID90689235
Molecular FormulaC25H26F2N2O6
Molecular Weight488.49 g/mol
Exact Mass488.18
IUPAC Namemethyl 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
SMILESCCOc1cc(C(CC(=O)OC)n2cc3cccc(NC(=O)C4CC4)c3c2O)ccc1OC(F)F
InChIInChI=1S/C25H26F2N2O6/c1-3-34-20-11-15(9-10-19(20)35-25(26)27)18(12-21(30)33-2)29-13-16-5-4-6-17(22(16)24(29)32)28-23(31)14-7-8-14/h4-6,9-11,13-14,18,25,32H,3,7-8,12H2,1-2H3,(H,28,31)
InChIKeyYKCWMILFPNIDID-UHFFFAOYSA-N
XLogP4.85
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate with MolForge

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Related Compounds

N-[2-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-morpholin-4-yl-3-oxopropyl]-3-hydroxyisoindol-4-yl]acetamide
CID 90701667
3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N,N-dimethylpropanamide
CID 90731182
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[4-(4-ethylpiperazin-1-yl)-1-hydroxyisoindol-2-yl]butyl]-2,2,2-trifluoroacetamide
CID 90826395
Methyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate
CID 90828972
2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-1-hydroxy-2H-isoindol-4-yl)amino]acetic acid
CID 90907989
3-[3-(Cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoic acid
CID 90910569
N-[2-[3-amino-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-oxopropyl]-7-chloro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 90971423
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-fluoro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 90976603
N-[2-[3-amino-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 90991969
3-[3,4-Bis(difluoromethoxy)phenyl]-3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]propanoic acid
CID 91019297
N-[2-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(hydroxyamino)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 91021792
N-[2-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(hydroxyamino)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 91051105

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate?
The IUPAC name of methyl 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate (CID 90689235) is methyl 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate.
What is the SMILES notation for methyl 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate?
The canonical SMILES for methyl 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate is CCOc1cc(C(CC(=O)OC)n2cc3cccc(NC(=O)C4CC4)c3c2O)ccc1OC(F)F.
What is the InChIKey of methyl 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate?
The InChIKey is YKCWMILFPNIDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O6/c1-3-34-20-11-15(9-10-19(20)35-25(26)27)18(12-21(30)33-2)29-13-16-5-4-6-17(22(16)24(29)32)28-23(31)14-7-8-14/h4-6,9-11,13-14,18,25,32H,3,7-8,12H2,1-2H3,(H,28,31).
What are the key properties of methyl 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate?
methyl 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate has a molecular weight of 488.49 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate is sourced from PubChem (CID 90689235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).