4-methoxy-2-(1-methylidene-3-oxoisoindol-2-yl)butanoic acid

C14H15NO4 — CID 62478809

IUPAC4-methoxy-2-(1-methylidene-3-oxoisoindol-2-yl)butanoic acid
SMILESC=C1c2ccccc2C(=O)N1C(CCOC)C(=O)O
InChIInChI=1S/C14H15NO4/c1-9-10-5-3-4-6-11(10)13(16)15(9)12(14(17)18)7-8-19-2/h3-6,12H,1,7-8H2,2H3,(H,17,18)
InChIKeyPKXRKOTZFMTSLP-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.60
Rot. Bonds5

About 4-methoxy-2-(1-methylidene-3-oxoisoindol-2-yl)butanoic acid

4-methoxy-2-(1-methylidene-3-oxoisoindol-2-yl)butanoic acid (PubChem CID 62478809) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-methoxy-2-(1-methylidene-3-oxoisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-(1-methylidene-3-oxoisoindol-2-yl)butanoic acid
PubChem CID62478809
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name4-methoxy-2-(1-methylidene-3-oxoisoindol-2-yl)butanoic acid
SMILESC=C1c2ccccc2C(=O)N1C(CCOC)C(=O)O
InChIInChI=1S/C14H15NO4/c1-9-10-5-3-4-6-11(10)13(16)15(9)12(14(17)18)7-8-19-2/h3-6,12H,1,7-8H2,2H3,(H,17,18)
InChIKeyPKXRKOTZFMTSLP-UHFFFAOYSA-N
XLogP1.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(1-methylidene-3-oxoisoindol-2-yl)butanoic acid?
The IUPAC name of 4-methoxy-2-(1-methylidene-3-oxoisoindol-2-yl)butanoic acid (CID 62478809) is 4-methoxy-2-(1-methylidene-3-oxoisoindol-2-yl)butanoic acid.
What is the SMILES notation for 4-methoxy-2-(1-methylidene-3-oxoisoindol-2-yl)butanoic acid?
The canonical SMILES for 4-methoxy-2-(1-methylidene-3-oxoisoindol-2-yl)butanoic acid is C=C1c2ccccc2C(=O)N1C(CCOC)C(=O)O.
What is the InChIKey of 4-methoxy-2-(1-methylidene-3-oxoisoindol-2-yl)butanoic acid?
The InChIKey is PKXRKOTZFMTSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-9-10-5-3-4-6-11(10)13(16)15(9)12(14(17)18)7-8-19-2/h3-6,12H,1,7-8H2,2H3,(H,17,18).
What are the key properties of 4-methoxy-2-(1-methylidene-3-oxoisoindol-2-yl)butanoic acid?
4-methoxy-2-(1-methylidene-3-oxoisoindol-2-yl)butanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(1-methylidene-3-oxoisoindol-2-yl)butanoic acid is sourced from PubChem (CID 62478809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).