2-[4-(4-chlorophenyl)-3-(4-phenylphenyl)butan-2-yl]isoindole-1,3-dione

C30H24ClNO2 — CID 19073645

IUPAC2-[4-(4-chlorophenyl)-3-(4-phenylphenyl)butan-2-yl]isoindole-1,3-dione
SMILESCC(C(Cc1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H24ClNO2/c1-20(32-29(33)26-9-5-6-10-27(26)30(32)34)28(19-21-11-17-25(31)18-12-21)24-15-13-23(14-16-24)22-7-3-2-4-8-22/h2-18,20,28H,19H2,1H3
InChIKeyYCKBRLKWYBXEFH-UHFFFAOYSA-N
MW465.98 g/mol
LogP7.02
Rot. Bonds6

About 2-[4-(4-chlorophenyl)-3-(4-phenylphenyl)butan-2-yl]isoindole-1,3-dione

2-[4-(4-chlorophenyl)-3-(4-phenylphenyl)butan-2-yl]isoindole-1,3-dione (PubChem CID 19073645) has the molecular formula C30H24ClNO2 and a molecular weight of 465.98 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-3-(4-phenylphenyl)butan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-3-(4-phenylphenyl)butan-2-yl]isoindole-1,3-dione
PubChem CID19073645
Molecular FormulaC30H24ClNO2
Molecular Weight465.98 g/mol
Exact Mass465.15
IUPAC Name2-[4-(4-chlorophenyl)-3-(4-phenylphenyl)butan-2-yl]isoindole-1,3-dione
SMILESCC(C(Cc1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H24ClNO2/c1-20(32-29(33)26-9-5-6-10-27(26)30(32)34)28(19-21-11-17-25(31)18-12-21)24-15-13-23(14-16-24)22-7-3-2-4-8-22/h2-18,20,28H,19H2,1H3
InChIKeyYCKBRLKWYBXEFH-UHFFFAOYSA-N
XLogP7.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.98
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-3-(4-phenylphenyl)butan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-chlorophenyl)-3-(4-phenylphenyl)butan-2-yl]isoindole-1,3-dione (CID 19073645) is 2-[4-(4-chlorophenyl)-3-(4-phenylphenyl)butan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-3-(4-phenylphenyl)butan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-chlorophenyl)-3-(4-phenylphenyl)butan-2-yl]isoindole-1,3-dione is CC(C(Cc1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-(4-chlorophenyl)-3-(4-phenylphenyl)butan-2-yl]isoindole-1,3-dione?
The InChIKey is YCKBRLKWYBXEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClNO2/c1-20(32-29(33)26-9-5-6-10-27(26)30(32)34)28(19-21-11-17-25(31)18-12-21)24-15-13-23(14-16-24)22-7-3-2-4-8-22/h2-18,20,28H,19H2,1H3.
What are the key properties of 2-[4-(4-chlorophenyl)-3-(4-phenylphenyl)butan-2-yl]isoindole-1,3-dione?
2-[4-(4-chlorophenyl)-3-(4-phenylphenyl)butan-2-yl]isoindole-1,3-dione has a molecular weight of 465.98 g/mol, XLogP of 7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-3-(4-phenylphenyl)butan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 19073645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).