2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-4-(pyrrol-1-ylmethyl)isoindole-1,3-dione

C26H26N2O5 — CID 18758340

IUPAC2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-4-(pyrrol-1-ylmethyl)isoindole-1,3-dione
SMILESCCOc1cc(C(CC(C)=O)N2C(=O)c3cccc(Cn4cccc4)c3C2=O)ccc1OC
InChIInChI=1S/C26H26N2O5/c1-4-33-23-15-18(10-11-22(23)32-3)21(14-17(2)29)28-25(30)20-9-7-8-19(24(20)26(28)31)16-27-12-5-6-13-27/h5-13,15,21H,4,14,16H2,1-3H3
InChIKeyPEJQRNPYPFOZRP-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.26
Rot. Bonds9

About 2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-4-(pyrrol-1-ylmethyl)isoindole-1,3-dione

2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-4-(pyrrol-1-ylmethyl)isoindole-1,3-dione (PubChem CID 18758340) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-4-(pyrrol-1-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-4-(pyrrol-1-ylmethyl)isoindole-1,3-dione
PubChem CID18758340
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-4-(pyrrol-1-ylmethyl)isoindole-1,3-dione
SMILESCCOc1cc(C(CC(C)=O)N2C(=O)c3cccc(Cn4cccc4)c3C2=O)ccc1OC
InChIInChI=1S/C26H26N2O5/c1-4-33-23-15-18(10-11-22(23)32-3)21(14-17(2)29)28-25(30)20-9-7-8-19(24(20)26(28)31)16-27-12-5-6-13-27/h5-13,15,21H,4,14,16H2,1-3H3
InChIKeyPEJQRNPYPFOZRP-UHFFFAOYSA-N
XLogP4.26
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-4-(pyrrol-1-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-4-(pyrrol-1-ylmethyl)isoindole-1,3-dione (CID 18758340) is 2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-4-(pyrrol-1-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-4-(pyrrol-1-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-4-(pyrrol-1-ylmethyl)isoindole-1,3-dione is CCOc1cc(C(CC(C)=O)N2C(=O)c3cccc(Cn4cccc4)c3C2=O)ccc1OC.
What is the InChIKey of 2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-4-(pyrrol-1-ylmethyl)isoindole-1,3-dione?
The InChIKey is PEJQRNPYPFOZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-4-33-23-15-18(10-11-22(23)32-3)21(14-17(2)29)28-25(30)20-9-7-8-19(24(20)26(28)31)16-27-12-5-6-13-27/h5-13,15,21H,4,14,16H2,1-3H3.
What are the key properties of 2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-4-(pyrrol-1-ylmethyl)isoindole-1,3-dione?
2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-4-(pyrrol-1-ylmethyl)isoindole-1,3-dione has a molecular weight of 446.50 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-4-(pyrrol-1-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 18758340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).