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

C18H21NO7 — CID 162027835

IUPAC2-[2-[2-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]ethoxy]ethoxy]acetic acid
SMILESCC1=C(C)C(=O)N(c2ccc(OCCOCCOCC(=O)O)cc2)C1=O
InChIInChI=1S/C18H21NO7/c1-12-13(2)18(23)19(17(12)22)14-3-5-15(6-4-14)26-10-9-24-7-8-25-11-16(20)21/h3-6H,7-11H2,1-2H3,(H,20,21)
InChIKeyYVPSKIFQDJISDY-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.39
Rot. Bonds10

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

2-[2-[2-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]ethoxy]ethoxy]acetic acid (PubChem CID 162027835) has the molecular formula C18H21NO7 and a molecular weight of 363.37 g/mol. Its IUPAC name is 2-[2-[2-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]ethoxy]ethoxy]acetic acid
PubChem CID162027835
Molecular FormulaC18H21NO7
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Name2-[2-[2-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]ethoxy]ethoxy]acetic acid
SMILESCC1=C(C)C(=O)N(c2ccc(OCCOCCOCC(=O)O)cc2)C1=O
InChIInChI=1S/C18H21NO7/c1-12-13(2)18(23)19(17(12)22)14-3-5-15(6-4-14)26-10-9-24-7-8-25-11-16(20)21/h3-6H,7-11H2,1-2H3,(H,20,21)
InChIKeyYVPSKIFQDJISDY-UHFFFAOYSA-N
XLogP1.39
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.39
H-Bond Donors ≤ 51
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-[2-[2-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]ethoxy]ethoxy]acetic acid (CID 162027835) is 2-[2-[2-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]ethoxy]ethoxy]acetic acid is CC1=C(C)C(=O)N(c2ccc(OCCOCCOCC(=O)O)cc2)C1=O.
What is the InChIKey of 2-[2-[2-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]ethoxy]ethoxy]acetic acid?
The InChIKey is YVPSKIFQDJISDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO7/c1-12-13(2)18(23)19(17(12)22)14-3-5-15(6-4-14)26-10-9-24-7-8-25-11-16(20)21/h3-6H,7-11H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-[2-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]ethoxy]ethoxy]acetic acid?
2-[2-[2-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 363.37 g/mol, XLogP of 1.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 162027835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).