3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoic acid

C22H20F2N2O7 — CID 90910569

IUPAC3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoic acid
SMILESO=C(O)CC(c1ccc(OC(F)F)c(OCC2CC2)c1)n1cc2cccc([N+](=O)[O-])c2c1O
InChIInChI=1S/C22H20F2N2O7/c23-22(24)33-17-7-6-13(8-18(17)32-11-12-4-5-12)16(9-19(27)28)25-10-14-2-1-3-15(26(30)31)20(14)21(25)29/h1-3,6-8,10,12,16,22,29H,4-5,9,11H2,(H,27,28)
InChIKeyHJIHWFNRQSUZLO-UHFFFAOYSA-N
MW462.41 g/mol
LogP4.71
Rot. Bonds10

About 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoic acid

3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoic acid (PubChem CID 90910569) has the molecular formula C22H20F2N2O7 and a molecular weight of 462.41 g/mol. Its IUPAC name is 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoic acid
PubChem CID90910569
Molecular FormulaC22H20F2N2O7
Molecular Weight462.41 g/mol
Exact Mass462.12
IUPAC Name3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoic acid
SMILESO=C(O)CC(c1ccc(OC(F)F)c(OCC2CC2)c1)n1cc2cccc([N+](=O)[O-])c2c1O
InChIInChI=1S/C22H20F2N2O7/c23-22(24)33-17-7-6-13(8-18(17)32-11-12-4-5-12)16(9-19(27)28)25-10-14-2-1-3-15(26(30)31)20(14)21(25)29/h1-3,6-8,10,12,16,22,29H,4-5,9,11H2,(H,27,28)
InChIKeyHJIHWFNRQSUZLO-UHFFFAOYSA-N
XLogP4.71
TPSA124.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoic acid?
The IUPAC name of 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoic acid (CID 90910569) is 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoic acid is O=C(O)CC(c1ccc(OC(F)F)c(OCC2CC2)c1)n1cc2cccc([N+](=O)[O-])c2c1O.
What is the InChIKey of 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoic acid?
The InChIKey is HJIHWFNRQSUZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O7/c23-22(24)33-17-7-6-13(8-18(17)32-11-12-4-5-12)16(9-19(27)28)25-10-14-2-1-3-15(26(30)31)20(14)21(25)29/h1-3,6-8,10,12,16,22,29H,4-5,9,11H2,(H,27,28).
What are the key properties of 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoic acid?
3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoic acid has a molecular weight of 462.41 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoic acid is sourced from PubChem (CID 90910569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).