2-[3-acetyl-2-[(E)-3-(2,6-dioxopiperidin-3-yl)prop-2-enyl]phenoxy]acetic acid

C18H19NO6 — CID 167470393

IUPAC2-[3-acetyl-2-[(E)-3-(2,6-dioxopiperidin-3-yl)prop-2-enyl]phenoxy]acetic acid
SMILESCC(=O)c1cccc(OCC(=O)O)c1C/C=C/C1CCC(=O)NC1=O
InChIInChI=1S/C18H19NO6/c1-11(20)13-5-3-7-15(25-10-17(22)23)14(13)6-2-4-12-8-9-16(21)19-18(12)24/h2-5,7,12H,6,8-10H2,1H3,(H,22,23)(H,19,21,24)/b4-2+
InChIKeyIVIOVQBDODBNSC-DUXPYHPUSA-N
MW345.35 g/mol
LogP1.50
Rot. Bonds7

About 2-[3-acetyl-2-[(E)-3-(2,6-dioxopiperidin-3-yl)prop-2-enyl]phenoxy]acetic acid

2-[3-acetyl-2-[(E)-3-(2,6-dioxopiperidin-3-yl)prop-2-enyl]phenoxy]acetic acid (PubChem CID 167470393) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is 2-[3-acetyl-2-[(E)-3-(2,6-dioxopiperidin-3-yl)prop-2-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-acetyl-2-[(E)-3-(2,6-dioxopiperidin-3-yl)prop-2-enyl]phenoxy]acetic acid
PubChem CID167470393
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name2-[3-acetyl-2-[(E)-3-(2,6-dioxopiperidin-3-yl)prop-2-enyl]phenoxy]acetic acid
SMILESCC(=O)c1cccc(OCC(=O)O)c1C/C=C/C1CCC(=O)NC1=O
InChIInChI=1S/C18H19NO6/c1-11(20)13-5-3-7-15(25-10-17(22)23)14(13)6-2-4-12-8-9-16(21)19-18(12)24/h2-5,7,12H,6,8-10H2,1H3,(H,22,23)(H,19,21,24)/b4-2+
InChIKeyIVIOVQBDODBNSC-DUXPYHPUSA-N
XLogP1.50
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-2-[(E)-3-(2,6-dioxopiperidin-3-yl)prop-2-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-acetyl-2-[(E)-3-(2,6-dioxopiperidin-3-yl)prop-2-enyl]phenoxy]acetic acid (CID 167470393) is 2-[3-acetyl-2-[(E)-3-(2,6-dioxopiperidin-3-yl)prop-2-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-acetyl-2-[(E)-3-(2,6-dioxopiperidin-3-yl)prop-2-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-acetyl-2-[(E)-3-(2,6-dioxopiperidin-3-yl)prop-2-enyl]phenoxy]acetic acid is CC(=O)c1cccc(OCC(=O)O)c1C/C=C/C1CCC(=O)NC1=O.
What is the InChIKey of 2-[3-acetyl-2-[(E)-3-(2,6-dioxopiperidin-3-yl)prop-2-enyl]phenoxy]acetic acid?
The InChIKey is IVIOVQBDODBNSC-DUXPYHPUSA-N. The full InChI is InChI=1S/C18H19NO6/c1-11(20)13-5-3-7-15(25-10-17(22)23)14(13)6-2-4-12-8-9-16(21)19-18(12)24/h2-5,7,12H,6,8-10H2,1H3,(H,22,23)(H,19,21,24)/b4-2+.
What are the key properties of 2-[3-acetyl-2-[(E)-3-(2,6-dioxopiperidin-3-yl)prop-2-enyl]phenoxy]acetic acid?
2-[3-acetyl-2-[(E)-3-(2,6-dioxopiperidin-3-yl)prop-2-enyl]phenoxy]acetic acid has a molecular weight of 345.35 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-2-[(E)-3-(2,6-dioxopiperidin-3-yl)prop-2-enyl]phenoxy]acetic acid is sourced from PubChem (CID 167470393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).