3-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one

C26H23ClN2O5 — CID 53318519

IUPAC3-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one
SMILESO=C1c2ccccc2C(O[C@H]2CC[C@@H](O)C2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H23ClN2O5/c27-19-9-7-18(8-10-19)26(34-22-14-13-21(30)15-22)24-4-2-1-3-23(24)25(31)28(26)16-17-5-11-20(12-6-17)29(32)33/h1-12,21-22,30H,13-16H2/t21-,22+,26?/m1/s1
InChIKeyRTMYOLAVEDNGOT-SGNGHUOJSA-N
MW478.93 g/mol
LogP5.04
Rot. Bonds6

About 3-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one

3-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one (PubChem CID 53318519) has the molecular formula C26H23ClN2O5 and a molecular weight of 478.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one
PubChem CID53318519
Molecular FormulaC26H23ClN2O5
Molecular Weight478.93 g/mol
Exact Mass478.13
IUPAC Name3-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one
SMILESO=C1c2ccccc2C(O[C@H]2CC[C@@H](O)C2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H23ClN2O5/c27-19-9-7-18(8-10-19)26(34-22-14-13-21(30)15-22)24-4-2-1-3-23(24)25(31)28(26)16-17-5-11-20(12-6-17)29(32)33/h1-12,21-22,30H,13-16H2/t21-,22+,26?/m1/s1
InChIKeyRTMYOLAVEDNGOT-SGNGHUOJSA-N
XLogP5.04
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.93
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The IUPAC name of 3-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one (CID 53318519) is 3-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one is O=C1c2ccccc2C(O[C@H]2CC[C@@H](O)C2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The InChIKey is RTMYOLAVEDNGOT-SGNGHUOJSA-N. The full InChI is InChI=1S/C26H23ClN2O5/c27-19-9-7-18(8-10-19)26(34-22-14-13-21(30)15-22)24-4-2-1-3-23(24)25(31)28(26)16-17-5-11-20(12-6-17)29(32)33/h1-12,21-22,30H,13-16H2/t21-,22+,26?/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one?
3-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one has a molecular weight of 478.93 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[(1S,3R)-3-hydroxycyclopentyl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one is sourced from PubChem (CID 53318519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).