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

C25H18ClNO — CID 118601673

IUPAC3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(c2ccc(Cl)cc2)N1Cc1cccc2ccccc12
InChIInChI=1S/C25H18ClNO/c26-20-14-12-18(13-15-20)24-22-10-3-4-11-23(22)25(28)27(24)16-19-8-5-7-17-6-1-2-9-21(17)19/h1-15,24H,16H2
InChIKeyBULMUAJKBOGWGB-UHFFFAOYSA-N
MW383.88 g/mol
LogP6.24
Rot. Bonds3

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

3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one (PubChem CID 118601673) has the molecular formula C25H18ClNO and a molecular weight of 383.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one
PubChem CID118601673
Molecular FormulaC25H18ClNO
Molecular Weight383.88 g/mol
Exact Mass383.11
IUPAC Name3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(c2ccc(Cl)cc2)N1Cc1cccc2ccccc12
InChIInChI=1S/C25H18ClNO/c26-20-14-12-18(13-15-20)24-22-10-3-4-11-23(22)25(28)27(24)16-19-8-5-7-17-6-1-2-9-21(17)19/h1-15,24H,16H2
InChIKeyBULMUAJKBOGWGB-UHFFFAOYSA-N
XLogP6.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one?
The IUPAC name of 3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one (CID 118601673) is 3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one is O=C1c2ccccc2C(c2ccc(Cl)cc2)N1Cc1cccc2ccccc12.
What is the InChIKey of 3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one?
The InChIKey is BULMUAJKBOGWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClNO/c26-20-14-12-18(13-15-20)24-22-10-3-4-11-23(22)25(28)27(24)16-19-8-5-7-17-6-1-2-9-21(17)19/h1-15,24H,16H2.
What are the key properties of 3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one?
3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one has a molecular weight of 383.88 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)-3H-isoindol-1-one is sourced from PubChem (CID 118601673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).