3-[(6,7-dichloro-2-cyclopentyl-1-hydroxy-2-methyl-1,3-dihydroinden-5-yl)oxy]-4-hydroxypyrrole-2,5-dione

C19H19Cl2NO5 — CID 54699379

IUPAC3-[(6,7-dichloro-2-cyclopentyl-1-hydroxy-2-methyl-1,3-dihydroinden-5-yl)oxy]-4-hydroxypyrrole-2,5-dione
SMILESCC1(C2CCCC2)Cc2cc(OC3=C(O)C(=O)NC3=O)c(Cl)c(Cl)c2C1O
InChIInChI=1S/C19H19Cl2NO5/c1-19(9-4-2-3-5-9)7-8-6-10(12(20)13(21)11(8)16(19)24)27-15-14(23)17(25)22-18(15)26/h6,9,16,24H,2-5,7H2,1H3,(H2,22,23,25,26)
InChIKeyFOJUCYBBHQNLGO-UHFFFAOYSA-N
MW412.27 g/mol
LogP3.58
Rot. Bonds3

About 3-[(6,7-dichloro-2-cyclopentyl-1-hydroxy-2-methyl-1,3-dihydroinden-5-yl)oxy]-4-hydroxypyrrole-2,5-dione

3-[(6,7-dichloro-2-cyclopentyl-1-hydroxy-2-methyl-1,3-dihydroinden-5-yl)oxy]-4-hydroxypyrrole-2,5-dione (PubChem CID 54699379) has the molecular formula C19H19Cl2NO5 and a molecular weight of 412.27 g/mol. Its IUPAC name is 3-[(6,7-dichloro-2-cyclopentyl-1-hydroxy-2-methyl-1,3-dihydroinden-5-yl)oxy]-4-hydroxypyrrole-2,5-dione.

Molecular Properties

Compound Name3-[(6,7-dichloro-2-cyclopentyl-1-hydroxy-2-methyl-1,3-dihydroinden-5-yl)oxy]-4-hydroxypyrrole-2,5-dione
PubChem CID54699379
Molecular FormulaC19H19Cl2NO5
Molecular Weight412.27 g/mol
Exact Mass411.06
IUPAC Name3-[(6,7-dichloro-2-cyclopentyl-1-hydroxy-2-methyl-1,3-dihydroinden-5-yl)oxy]-4-hydroxypyrrole-2,5-dione
SMILESCC1(C2CCCC2)Cc2cc(OC3=C(O)C(=O)NC3=O)c(Cl)c(Cl)c2C1O
InChIInChI=1S/C19H19Cl2NO5/c1-19(9-4-2-3-5-9)7-8-6-10(12(20)13(21)11(8)16(19)24)27-15-14(23)17(25)22-18(15)26/h6,9,16,24H,2-5,7H2,1H3,(H2,22,23,25,26)
InChIKeyFOJUCYBBHQNLGO-UHFFFAOYSA-N
XLogP3.58
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6,7-dichloro-2-cyclopentyl-1-hydroxy-2-methyl-1,3-dihydroinden-5-yl)oxy]-4-hydroxypyrrole-2,5-dione?
The IUPAC name of 3-[(6,7-dichloro-2-cyclopentyl-1-hydroxy-2-methyl-1,3-dihydroinden-5-yl)oxy]-4-hydroxypyrrole-2,5-dione (CID 54699379) is 3-[(6,7-dichloro-2-cyclopentyl-1-hydroxy-2-methyl-1,3-dihydroinden-5-yl)oxy]-4-hydroxypyrrole-2,5-dione.
What is the SMILES notation for 3-[(6,7-dichloro-2-cyclopentyl-1-hydroxy-2-methyl-1,3-dihydroinden-5-yl)oxy]-4-hydroxypyrrole-2,5-dione?
The canonical SMILES for 3-[(6,7-dichloro-2-cyclopentyl-1-hydroxy-2-methyl-1,3-dihydroinden-5-yl)oxy]-4-hydroxypyrrole-2,5-dione is CC1(C2CCCC2)Cc2cc(OC3=C(O)C(=O)NC3=O)c(Cl)c(Cl)c2C1O.
What is the InChIKey of 3-[(6,7-dichloro-2-cyclopentyl-1-hydroxy-2-methyl-1,3-dihydroinden-5-yl)oxy]-4-hydroxypyrrole-2,5-dione?
The InChIKey is FOJUCYBBHQNLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO5/c1-19(9-4-2-3-5-9)7-8-6-10(12(20)13(21)11(8)16(19)24)27-15-14(23)17(25)22-18(15)26/h6,9,16,24H,2-5,7H2,1H3,(H2,22,23,25,26).
What are the key properties of 3-[(6,7-dichloro-2-cyclopentyl-1-hydroxy-2-methyl-1,3-dihydroinden-5-yl)oxy]-4-hydroxypyrrole-2,5-dione?
3-[(6,7-dichloro-2-cyclopentyl-1-hydroxy-2-methyl-1,3-dihydroinden-5-yl)oxy]-4-hydroxypyrrole-2,5-dione has a molecular weight of 412.27 g/mol, XLogP of 3.58, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,7-dichloro-2-cyclopentyl-1-hydroxy-2-methyl-1,3-dihydroinden-5-yl)oxy]-4-hydroxypyrrole-2,5-dione is sourced from PubChem (CID 54699379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).