5-(2-methoxyphenoxy)-2-[4-(pyridin-4-ylmethyl)phenyl]isoindole-1,3-dione

C27H20N2O4 — CID 1312174

IUPAC5-(2-methoxyphenoxy)-2-[4-(pyridin-4-ylmethyl)phenyl]isoindole-1,3-dione
SMILESCOc1ccccc1Oc1ccc2c(c1)C(=O)N(c1ccc(Cc3ccncc3)cc1)C2=O
InChIInChI=1S/C27H20N2O4/c1-32-24-4-2-3-5-25(24)33-21-10-11-22-23(17-21)27(31)29(26(22)30)20-8-6-18(7-9-20)16-19-12-14-28-15-13-19/h2-15,17H,16H2,1H3
InChIKeyKEPXJVZNBIZFNF-UHFFFAOYSA-N
MW436.47 g/mol
LogP5.27
Rot. Bonds6

About 5-(2-methoxyphenoxy)-2-[4-(pyridin-4-ylmethyl)phenyl]isoindole-1,3-dione

5-(2-methoxyphenoxy)-2-[4-(pyridin-4-ylmethyl)phenyl]isoindole-1,3-dione (PubChem CID 1312174) has the molecular formula C27H20N2O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is 5-(2-methoxyphenoxy)-2-[4-(pyridin-4-ylmethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-(2-methoxyphenoxy)-2-[4-(pyridin-4-ylmethyl)phenyl]isoindole-1,3-dione
PubChem CID1312174
Molecular FormulaC27H20N2O4
Molecular Weight436.47 g/mol
Exact Mass436.14
IUPAC Name5-(2-methoxyphenoxy)-2-[4-(pyridin-4-ylmethyl)phenyl]isoindole-1,3-dione
SMILESCOc1ccccc1Oc1ccc2c(c1)C(=O)N(c1ccc(Cc3ccncc3)cc1)C2=O
InChIInChI=1S/C27H20N2O4/c1-32-24-4-2-3-5-25(24)33-21-10-11-22-23(17-21)27(31)29(26(22)30)20-8-6-18(7-9-20)16-19-12-14-28-15-13-19/h2-15,17H,16H2,1H3
InChIKeyKEPXJVZNBIZFNF-UHFFFAOYSA-N
XLogP5.27
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyphenoxy)-2-[4-(pyridin-4-ylmethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-(2-methoxyphenoxy)-2-[4-(pyridin-4-ylmethyl)phenyl]isoindole-1,3-dione (CID 1312174) is 5-(2-methoxyphenoxy)-2-[4-(pyridin-4-ylmethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-(2-methoxyphenoxy)-2-[4-(pyridin-4-ylmethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-(2-methoxyphenoxy)-2-[4-(pyridin-4-ylmethyl)phenyl]isoindole-1,3-dione is COc1ccccc1Oc1ccc2c(c1)C(=O)N(c1ccc(Cc3ccncc3)cc1)C2=O.
What is the InChIKey of 5-(2-methoxyphenoxy)-2-[4-(pyridin-4-ylmethyl)phenyl]isoindole-1,3-dione?
The InChIKey is KEPXJVZNBIZFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O4/c1-32-24-4-2-3-5-25(24)33-21-10-11-22-23(17-21)27(31)29(26(22)30)20-8-6-18(7-9-20)16-19-12-14-28-15-13-19/h2-15,17H,16H2,1H3.
What are the key properties of 5-(2-methoxyphenoxy)-2-[4-(pyridin-4-ylmethyl)phenyl]isoindole-1,3-dione?
5-(2-methoxyphenoxy)-2-[4-(pyridin-4-ylmethyl)phenyl]isoindole-1,3-dione has a molecular weight of 436.47 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyphenoxy)-2-[4-(pyridin-4-ylmethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 1312174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).