3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid

C24H24F2N2O6 — CID 91259056

IUPAC3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
SMILESCCOc1cc(C(CC(=O)O)n2cc3cccc(NC(=O)C4CC4)c3c2O)ccc1OC(F)F
InChIInChI=1S/C24H24F2N2O6/c1-2-33-19-10-14(8-9-18(19)34-24(25)26)17(11-20(29)30)28-12-15-4-3-5-16(21(15)23(28)32)27-22(31)13-6-7-13/h3-5,8-10,12-13,17,24,32H,2,6-7,11H2,1H3,(H,27,31)(H,29,30)
InChIKeyCLFZLKRYNAWUJM-UHFFFAOYSA-N
MW474.46 g/mol
LogP4.76
Rot. Bonds10

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

3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid (PubChem CID 91259056) has the molecular formula C24H24F2N2O6 and a molecular weight of 474.46 g/mol. Its IUPAC name is 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
PubChem CID91259056
Molecular FormulaC24H24F2N2O6
Molecular Weight474.46 g/mol
Exact Mass474.16
IUPAC Name3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
SMILESCCOc1cc(C(CC(=O)O)n2cc3cccc(NC(=O)C4CC4)c3c2O)ccc1OC(F)F
InChIInChI=1S/C24H24F2N2O6/c1-2-33-19-10-14(8-9-18(19)34-24(25)26)17(11-20(29)30)28-12-15-4-3-5-16(21(15)23(28)32)27-22(31)13-6-7-13/h3-5,8-10,12-13,17,24,32H,2,6-7,11H2,1H3,(H,27,31)(H,29,30)
InChIKeyCLFZLKRYNAWUJM-UHFFFAOYSA-N
XLogP4.76
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
CID 90689235
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

Frequently Asked Questions

What is the IUPAC name of 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid?
The IUPAC name of 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid (CID 91259056) is 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid?
The canonical SMILES for 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid is CCOc1cc(C(CC(=O)O)n2cc3cccc(NC(=O)C4CC4)c3c2O)ccc1OC(F)F.
What is the InChIKey of 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid?
The InChIKey is CLFZLKRYNAWUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O6/c1-2-33-19-10-14(8-9-18(19)34-24(25)26)17(11-20(29)30)28-12-15-4-3-5-16(21(15)23(28)32)27-22(31)13-6-7-13/h3-5,8-10,12-13,17,24,32H,2,6-7,11H2,1H3,(H,27,31)(H,29,30).
What are the key properties of 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid?
3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid has a molecular weight of 474.46 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid is sourced from PubChem (CID 91259056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).