(3R)-4-chloro-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one

C26H22Cl3NO3 — CID 164623581

IUPAC(3R)-4-chloro-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
SMILESO=C1c2cccc(Cl)c2[C@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C26H22Cl3NO3/c27-19-8-4-17(5-9-19)14-30-24(32)21-2-1-3-22(29)23(21)26(30,18-6-10-20(28)11-7-18)33-16-25(15-31)12-13-25/h1-11,31H,12-16H2/t26-/m1/s1
InChIKeyWURSJIFHPNPZIY-AREMUKBSSA-N
MW502.83 g/mol
LogP6.29
Rot. Bonds7

About (3R)-4-chloro-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one

(3R)-4-chloro-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one (PubChem CID 164623581) has the molecular formula C26H22Cl3NO3 and a molecular weight of 502.83 g/mol. Its IUPAC name is (3R)-4-chloro-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one.

Molecular Properties

Compound Name(3R)-4-chloro-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
PubChem CID164623581
Molecular FormulaC26H22Cl3NO3
Molecular Weight502.83 g/mol
Exact Mass501.07
IUPAC Name(3R)-4-chloro-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
SMILESO=C1c2cccc(Cl)c2[C@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C26H22Cl3NO3/c27-19-8-4-17(5-9-19)14-30-24(32)21-2-1-3-22(29)23(21)26(30,18-6-10-20(28)11-7-18)33-16-25(15-31)12-13-25/h1-11,31H,12-16H2/t26-/m1/s1
InChIKeyWURSJIFHPNPZIY-AREMUKBSSA-N
XLogP6.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.83
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-chloro-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one?
The IUPAC name of (3R)-4-chloro-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one (CID 164623581) is (3R)-4-chloro-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one.
What is the SMILES notation for (3R)-4-chloro-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one?
The canonical SMILES for (3R)-4-chloro-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one is O=C1c2cccc(Cl)c2[C@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc(Cl)cc1.
What is the InChIKey of (3R)-4-chloro-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one?
The InChIKey is WURSJIFHPNPZIY-AREMUKBSSA-N. The full InChI is InChI=1S/C26H22Cl3NO3/c27-19-8-4-17(5-9-19)14-30-24(32)21-2-1-3-22(29)23(21)26(30,18-6-10-20(28)11-7-18)33-16-25(15-31)12-13-25/h1-11,31H,12-16H2/t26-/m1/s1.
What are the key properties of (3R)-4-chloro-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one?
(3R)-4-chloro-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one has a molecular weight of 502.83 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-chloro-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one is sourced from PubChem (CID 164623581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).