2-[1,4-bis(2,5-dioxopyrrol-1-yl)butan-2-yloxy]acetic acid

C14H14N2O7 — CID 77106254

IUPAC2-[1,4-bis(2,5-dioxopyrrol-1-yl)butan-2-yloxy]acetic acid
SMILESO=C(O)COC(CCN1C(=O)C=CC1=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C14H14N2O7/c17-10-1-2-11(18)15(10)6-5-9(23-8-14(21)22)7-16-12(19)3-4-13(16)20/h1-4,9H,5-8H2,(H,21,22)
InChIKeyLVCVYPLNGHWJAX-UHFFFAOYSA-N
MW322.27 g/mol
LogP-1.30
Rot. Bonds8

About 2-[1,4-bis(2,5-dioxopyrrol-1-yl)butan-2-yloxy]acetic acid

2-[1,4-bis(2,5-dioxopyrrol-1-yl)butan-2-yloxy]acetic acid (PubChem CID 77106254) has the molecular formula C14H14N2O7 and a molecular weight of 322.27 g/mol. Its IUPAC name is 2-[1,4-bis(2,5-dioxopyrrol-1-yl)butan-2-yloxy]acetic acid.

Molecular Properties

Compound Name2-[1,4-bis(2,5-dioxopyrrol-1-yl)butan-2-yloxy]acetic acid
PubChem CID77106254
Molecular FormulaC14H14N2O7
Molecular Weight322.27 g/mol
Exact Mass322.08
IUPAC Name2-[1,4-bis(2,5-dioxopyrrol-1-yl)butan-2-yloxy]acetic acid
SMILESO=C(O)COC(CCN1C(=O)C=CC1=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C14H14N2O7/c17-10-1-2-11(18)15(10)6-5-9(23-8-14(21)22)7-16-12(19)3-4-13(16)20/h1-4,9H,5-8H2,(H,21,22)
InChIKeyLVCVYPLNGHWJAX-UHFFFAOYSA-N
XLogP-1.30
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 5-1.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

{2-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethoxy]ethoxy}acetic acid
CID 10466938
2-[2-[2-[4-(2,5-Dioxopyrrol-1-yl)butylamino]-2-oxoethoxy]ethoxy]acetic acid
CID 59709134
2-[3-(2,5-Dioxopyrrol-1-yl)propoxy]acetic acid
CID 66653146
2-(2-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethoxy)acetic acid
CID 66653212
2-[2-(2,5-Dioxopyrrol-1-yl)propoxy]acetic acid
CID 66653379
diMal-O-CH2COOH
CID 77106253
Mal-PEG3-CH2COOH
CID 91667267
Mal-PEG4-CH2COOH
CID 91667268
2-[2-[Bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-2-oxoethoxy]acetic acid
CID 101481848
2-[1-(2,5-dioxopyrrol-1-yl)-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]oxyacetic acid
CID 123237240
2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butan-2-yl]oxyacetic acid
CID 123940938
2-[1,3-Bis(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]propan-2-yl]oxyacetic acid
CID 124115502

Frequently Asked Questions

What is the IUPAC name of 2-[1,4-bis(2,5-dioxopyrrol-1-yl)butan-2-yloxy]acetic acid?
The IUPAC name of 2-[1,4-bis(2,5-dioxopyrrol-1-yl)butan-2-yloxy]acetic acid (CID 77106254) is 2-[1,4-bis(2,5-dioxopyrrol-1-yl)butan-2-yloxy]acetic acid.
What is the SMILES notation for 2-[1,4-bis(2,5-dioxopyrrol-1-yl)butan-2-yloxy]acetic acid?
The canonical SMILES for 2-[1,4-bis(2,5-dioxopyrrol-1-yl)butan-2-yloxy]acetic acid is O=C(O)COC(CCN1C(=O)C=CC1=O)CN1C(=O)C=CC1=O.
What is the InChIKey of 2-[1,4-bis(2,5-dioxopyrrol-1-yl)butan-2-yloxy]acetic acid?
The InChIKey is LVCVYPLNGHWJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O7/c17-10-1-2-11(18)15(10)6-5-9(23-8-14(21)22)7-16-12(19)3-4-13(16)20/h1-4,9H,5-8H2,(H,21,22).
What are the key properties of 2-[1,4-bis(2,5-dioxopyrrol-1-yl)butan-2-yloxy]acetic acid?
2-[1,4-bis(2,5-dioxopyrrol-1-yl)butan-2-yloxy]acetic acid has a molecular weight of 322.27 g/mol, XLogP of -1.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-bis(2,5-dioxopyrrol-1-yl)butan-2-yloxy]acetic acid is sourced from PubChem (CID 77106254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).