2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]acetic acid

C14H13NO5 — CID 63266368

IUPAC2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]acetic acid
SMILESCC1=C(C)C(=O)N(c2cccc(OCC(=O)O)c2)C1=O
InChIInChI=1S/C14H13NO5/c1-8-9(2)14(19)15(13(8)18)10-4-3-5-11(6-10)20-7-12(16)17/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyVEUDVPGDMMZUPV-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.36
Rot. Bonds4

About 2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]acetic acid

2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]acetic acid (PubChem CID 63266368) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]acetic acid
PubChem CID63266368
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]acetic acid
SMILESCC1=C(C)C(=O)N(c2cccc(OCC(=O)O)c2)C1=O
InChIInChI=1S/C14H13NO5/c1-8-9(2)14(19)15(13(8)18)10-4-3-5-11(6-10)20-7-12(16)17/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyVEUDVPGDMMZUPV-UHFFFAOYSA-N
XLogP1.36
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)phenoxy]acetic acid
CID 103499601
2-[3-(2-methylazetidin-1-yl)phenoxy]acetic acid
CID 79695787
2-[3-(3-methyl-1,2,4-triazol-4-yl)phenoxy]acetic acid
CID 82513162
2-[3-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 2289591
2-[2-[2-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]ethoxy]ethoxy]acetic acid
CID 162027835
2-[3-(2-methoxyethoxy)phenyl]isoindole-1,3-dione
CID 17169748
2-[3-(4-trimethylsilyltriazol-1-yl)phenoxy]acetic acid
CID 59708590
2-[3-(2-oxo-1H-imidazol-3-yl)phenoxy]acetic acid
CID 103124324
2-[4-[(E)-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411380
2-[3-(3-tert-butylazetidin-1-yl)phenoxy]acetic acid
CID 79694734
2-(3-chlorosulfanylphenoxy)acetic acid
CID 19384692
methyl 2-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate
CID 9324089

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]acetic acid?
The IUPAC name of 2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]acetic acid (CID 63266368) is 2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]acetic acid is CC1=C(C)C(=O)N(c2cccc(OCC(=O)O)c2)C1=O.
What is the InChIKey of 2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]acetic acid?
The InChIKey is VEUDVPGDMMZUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-8-9(2)14(19)15(13(8)18)10-4-3-5-11(6-10)20-7-12(16)17/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]acetic acid?
2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]acetic acid has a molecular weight of 275.26 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]acetic acid is sourced from PubChem (CID 63266368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).