3-chloro-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)isoindol-1-one

C25H17Cl2NO — CID 51349565

IUPAC3-chloro-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)isoindol-1-one
SMILESO=C1c2ccccc2C(Cl)(c2ccc(Cl)cc2)N1Cc1cccc2ccccc12
InChIInChI=1S/C25H17Cl2NO/c26-20-14-12-19(13-15-20)25(27)23-11-4-3-10-22(23)24(29)28(25)16-18-8-5-7-17-6-1-2-9-21(17)18/h1-15H,16H2
InChIKeyMEHPVRZOJXGZHL-UHFFFAOYSA-N
MW418.32 g/mol
LogP6.59
Rot. Bonds3

About 3-chloro-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)isoindol-1-one

3-chloro-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)isoindol-1-one (PubChem CID 51349565) has the molecular formula C25H17Cl2NO and a molecular weight of 418.32 g/mol. Its IUPAC name is 3-chloro-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)isoindol-1-one.

Molecular Properties

Compound Name3-chloro-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)isoindol-1-one
PubChem CID51349565
Molecular FormulaC25H17Cl2NO
Molecular Weight418.32 g/mol
Exact Mass417.07
IUPAC Name3-chloro-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)isoindol-1-one
SMILESO=C1c2ccccc2C(Cl)(c2ccc(Cl)cc2)N1Cc1cccc2ccccc12
InChIInChI=1S/C25H17Cl2NO/c26-20-14-12-19(13-15-20)25(27)23-11-4-3-10-22(23)24(29)28(25)16-18-8-5-7-17-6-1-2-9-21(17)18/h1-15H,16H2
InChIKeyMEHPVRZOJXGZHL-UHFFFAOYSA-N
XLogP6.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)isoindol-1-one?
The IUPAC name of 3-chloro-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)isoindol-1-one (CID 51349565) is 3-chloro-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)isoindol-1-one.
What is the SMILES notation for 3-chloro-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)isoindol-1-one?
The canonical SMILES for 3-chloro-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)isoindol-1-one is O=C1c2ccccc2C(Cl)(c2ccc(Cl)cc2)N1Cc1cccc2ccccc12.
What is the InChIKey of 3-chloro-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)isoindol-1-one?
The InChIKey is MEHPVRZOJXGZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2NO/c26-20-14-12-19(13-15-20)25(27)23-11-4-3-10-22(23)24(29)28(25)16-18-8-5-7-17-6-1-2-9-21(17)18/h1-15H,16H2.
What are the key properties of 3-chloro-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)isoindol-1-one?
3-chloro-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)isoindol-1-one has a molecular weight of 418.32 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)isoindol-1-one is sourced from PubChem (CID 51349565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).