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

C23H20F4N2O6 — CID 91019297

IUPAC3-[3,4-bis(difluoromethoxy)phenyl]-3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]propanoic acid
SMILESO=C(O)CC(c1ccc(OC(F)F)c(OC(F)F)c1)n1cc2cccc(NC(=O)C3CC3)c2c1O
InChIInChI=1S/C23H20F4N2O6/c24-22(25)34-16-7-6-12(8-17(16)35-23(26)27)15(9-18(30)31)29-10-13-2-1-3-14(19(13)21(29)33)28-20(32)11-4-5-11/h1-3,6-8,10-11,15,22-23,33H,4-5,9H2,(H,28,32)(H,30,31)
InChIKeyFDJBNGICUAVQEM-UHFFFAOYSA-N
MW496.41 g/mol
LogP4.96
Rot. Bonds10

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

3-[3,4-bis(difluoromethoxy)phenyl]-3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]propanoic acid (PubChem CID 91019297) has the molecular formula C23H20F4N2O6 and a molecular weight of 496.41 g/mol. Its IUPAC name is 3-[3,4-bis(difluoromethoxy)phenyl]-3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[3,4-bis(difluoromethoxy)phenyl]-3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]propanoic acid
PubChem CID91019297
Molecular FormulaC23H20F4N2O6
Molecular Weight496.41 g/mol
Exact Mass496.13
IUPAC Name3-[3,4-bis(difluoromethoxy)phenyl]-3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]propanoic acid
SMILESO=C(O)CC(c1ccc(OC(F)F)c(OC(F)F)c1)n1cc2cccc(NC(=O)C3CC3)c2c1O
InChIInChI=1S/C23H20F4N2O6/c24-22(25)34-16-7-6-12(8-17(16)35-23(26)27)15(9-18(30)31)29-10-13-2-1-3-14(19(13)21(29)33)28-20(32)11-4-5-11/h1-3,6-8,10-11,15,22-23,33H,4-5,9H2,(H,28,32)(H,30,31)
InChIKeyFDJBNGICUAVQEM-UHFFFAOYSA-N
XLogP4.96
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.41
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis(difluoromethoxy)phenyl]-3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]propanoic acid?
The IUPAC name of 3-[3,4-bis(difluoromethoxy)phenyl]-3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]propanoic acid (CID 91019297) is 3-[3,4-bis(difluoromethoxy)phenyl]-3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[3,4-bis(difluoromethoxy)phenyl]-3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]propanoic acid?
The canonical SMILES for 3-[3,4-bis(difluoromethoxy)phenyl]-3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]propanoic acid is O=C(O)CC(c1ccc(OC(F)F)c(OC(F)F)c1)n1cc2cccc(NC(=O)C3CC3)c2c1O.
What is the InChIKey of 3-[3,4-bis(difluoromethoxy)phenyl]-3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]propanoic acid?
The InChIKey is FDJBNGICUAVQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N2O6/c24-22(25)34-16-7-6-12(8-17(16)35-23(26)27)15(9-18(30)31)29-10-13-2-1-3-14(19(13)21(29)33)28-20(32)11-4-5-11/h1-3,6-8,10-11,15,22-23,33H,4-5,9H2,(H,28,32)(H,30,31).
What are the key properties of 3-[3,4-bis(difluoromethoxy)phenyl]-3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]propanoic acid?
3-[3,4-bis(difluoromethoxy)phenyl]-3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]propanoic acid has a molecular weight of 496.41 g/mol, XLogP of 4.96, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-bis(difluoromethoxy)phenyl]-3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]propanoic acid is sourced from PubChem (CID 91019297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).