3-methyl-1-[4-[4-[3-[4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propyl]phenoxy]phenyl]pyrrole-2,5-dione

C37H30N2O6 — CID 158317296

IUPAC3-methyl-1-[4-[4-[3-[4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propyl]phenoxy]phenyl]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(c2ccc(Oc3ccc(CCCc4ccc(Oc5ccc(N6C(=O)C=C(C)C6=O)cc5)cc4)cc3)cc2)C1=O
InChIInChI=1S/C37H30N2O6/c1-24-22-34(40)38(36(24)42)28-10-18-32(19-11-28)44-30-14-6-26(7-15-30)4-3-5-27-8-16-31(17-9-27)45-33-20-12-29(13-21-33)39-35(41)23-25(2)37(39)43/h6-23H,3-5H2,1-2H3
InChIKeyGOKKYKQAJYTEJH-UHFFFAOYSA-N
MW598.66 g/mol
LogP7.09
Rot. Bonds10

About 3-methyl-1-[4-[4-[3-[4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propyl]phenoxy]phenyl]pyrrole-2,5-dione

3-methyl-1-[4-[4-[3-[4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propyl]phenoxy]phenyl]pyrrole-2,5-dione (PubChem CID 158317296) has the molecular formula C37H30N2O6 and a molecular weight of 598.66 g/mol. Its IUPAC name is 3-methyl-1-[4-[4-[3-[4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propyl]phenoxy]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[4-[4-[3-[4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propyl]phenoxy]phenyl]pyrrole-2,5-dione
PubChem CID158317296
Molecular FormulaC37H30N2O6
Molecular Weight598.66 g/mol
Exact Mass598.21
IUPAC Name3-methyl-1-[4-[4-[3-[4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propyl]phenoxy]phenyl]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(c2ccc(Oc3ccc(CCCc4ccc(Oc5ccc(N6C(=O)C=C(C)C6=O)cc5)cc4)cc3)cc2)C1=O
InChIInChI=1S/C37H30N2O6/c1-24-22-34(40)38(36(24)42)28-10-18-32(19-11-28)44-30-14-6-26(7-15-30)4-3-5-27-8-16-31(17-9-27)45-33-20-12-29(13-21-33)39-35(41)23-25(2)37(39)43/h6-23H,3-5H2,1-2H3
InChIKeyGOKKYKQAJYTEJH-UHFFFAOYSA-N
XLogP7.09
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-[4-(4-propylphenoxy)phenyl]pyrrole-2,5-dione
CID 158792660
1-[4-(dimethylamino)phenyl]-3-methylpyrrole-2,5-dione
CID 43617146
5-methylidene-3-[4-(4-pentylphenoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22359822
4-(3-methyl-2,5-dioxopyrrol-1-yl)benzoate
CID 26580205
3-methyl-1-(4-prop-1-en-2-ylphenyl)pyrrole-2,5-dione
CID 20545219
1-(3-methoxyphenyl)-3-methylpyrrole-2,5-dione
CID 880984
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
1-methyl-4-(4-pentylphenoxy)benzene
CID 142415125
1-(4-butylphenyl)-3,4-diiodopyrrole-2,5-dione
CID 100958944
1-methyl-4-(4-octylphenoxy)benzene
CID 174658357
1-(4-amino-3-methoxyphenyl)-3-methylpyrrole-2,5-dione
CID 61350366
1-[2-methyl-4-(4-propylphenoxy)phenyl]pyrrole-2,5-dione
CID 22071448

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[4-[3-[4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propyl]phenoxy]phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-[4-[4-[3-[4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propyl]phenoxy]phenyl]pyrrole-2,5-dione (CID 158317296) is 3-methyl-1-[4-[4-[3-[4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propyl]phenoxy]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-[4-[4-[3-[4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propyl]phenoxy]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-[4-[4-[3-[4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propyl]phenoxy]phenyl]pyrrole-2,5-dione is CC1=CC(=O)N(c2ccc(Oc3ccc(CCCc4ccc(Oc5ccc(N6C(=O)C=C(C)C6=O)cc5)cc4)cc3)cc2)C1=O.
What is the InChIKey of 3-methyl-1-[4-[4-[3-[4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propyl]phenoxy]phenyl]pyrrole-2,5-dione?
The InChIKey is GOKKYKQAJYTEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N2O6/c1-24-22-34(40)38(36(24)42)28-10-18-32(19-11-28)44-30-14-6-26(7-15-30)4-3-5-27-8-16-31(17-9-27)45-33-20-12-29(13-21-33)39-35(41)23-25(2)37(39)43/h6-23H,3-5H2,1-2H3.
What are the key properties of 3-methyl-1-[4-[4-[3-[4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propyl]phenoxy]phenyl]pyrrole-2,5-dione?
3-methyl-1-[4-[4-[3-[4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propyl]phenoxy]phenyl]pyrrole-2,5-dione has a molecular weight of 598.66 g/mol, XLogP of 7.09, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[4-[3-[4-[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propyl]phenoxy]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 158317296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).