2-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]isoindole-1,3-dione

C24H22ClN3O4 — CID 88907568

IUPAC2-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]isoindole-1,3-dione
SMILESCCCCOc1cc(C(c2nccnc2Cl)N2C(=O)c3ccccc3C2=O)ccc1OC
InChIInChI=1S/C24H22ClN3O4/c1-3-4-13-32-19-14-15(9-10-18(19)31-2)21(20-22(25)27-12-11-26-20)28-23(29)16-7-5-6-8-17(16)24(28)30/h5-12,14,21H,3-4,13H2,1-2H3
InChIKeyWHBQFWTZYPPZRS-UHFFFAOYSA-N
MW451.91 g/mol
LogP4.70
Rot. Bonds8

About 2-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]isoindole-1,3-dione

2-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]isoindole-1,3-dione (PubChem CID 88907568) has the molecular formula C24H22ClN3O4 and a molecular weight of 451.91 g/mol. Its IUPAC name is 2-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]isoindole-1,3-dione
PubChem CID88907568
Molecular FormulaC24H22ClN3O4
Molecular Weight451.91 g/mol
Exact Mass451.13
IUPAC Name2-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]isoindole-1,3-dione
SMILESCCCCOc1cc(C(c2nccnc2Cl)N2C(=O)c3ccccc3C2=O)ccc1OC
InChIInChI=1S/C24H22ClN3O4/c1-3-4-13-32-19-14-15(9-10-18(19)31-2)21(20-22(25)27-12-11-26-20)28-23(29)16-7-5-6-8-17(16)24(28)30/h5-12,14,21H,3-4,13H2,1-2H3
InChIKeyWHBQFWTZYPPZRS-UHFFFAOYSA-N
XLogP4.70
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]isoindole-1,3-dione (CID 88907568) is 2-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]isoindole-1,3-dione is CCCCOc1cc(C(c2nccnc2Cl)N2C(=O)c3ccccc3C2=O)ccc1OC.
What is the InChIKey of 2-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]isoindole-1,3-dione?
The InChIKey is WHBQFWTZYPPZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4/c1-3-4-13-32-19-14-15(9-10-18(19)31-2)21(20-22(25)27-12-11-26-20)28-23(29)16-7-5-6-8-17(16)24(28)30/h5-12,14,21H,3-4,13H2,1-2H3.
What are the key properties of 2-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]isoindole-1,3-dione?
2-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]isoindole-1,3-dione has a molecular weight of 451.91 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butoxy-4-methoxyphenyl)-(3-chloropyrazin-2-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 88907568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).