(E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid

C13H10FNO4 — CID 104781483

IUPAC(E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(N2C(=O)CCC2=O)ccc1F
InChIInChI=1S/C13H10FNO4/c14-10-3-2-9(7-8(10)1-6-13(18)19)15-11(16)4-5-12(15)17/h1-3,6-7H,4-5H2,(H,18,19)/b6-1+
InChIKeyBVLXMMPYDBTIQN-LZCJLJQNSA-N
MW263.22 g/mol
LogP1.58
Rot. Bonds3

About (E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid

(E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid (PubChem CID 104781483) has the molecular formula C13H10FNO4 and a molecular weight of 263.22 g/mol. Its IUPAC name is (E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid
PubChem CID104781483
Molecular FormulaC13H10FNO4
Molecular Weight263.22 g/mol
Exact Mass263.06
IUPAC Name(E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(N2C(=O)CCC2=O)ccc1F
InChIInChI=1S/C13H10FNO4/c14-10-3-2-9(7-8(10)1-6-13(18)19)15-11(16)4-5-12(15)17/h1-3,6-7H,4-5H2,(H,18,19)/b6-1+
InChIKeyBVLXMMPYDBTIQN-LZCJLJQNSA-N
XLogP1.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-methylphenyl]prop-2-enoic acid
CID 55200779
(E)-3-[2-fluoro-5-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 104781492
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
(E)-3-[5-(1,1-dioxothiazinan-2-yl)-2-fluorophenyl]prop-2-enoic acid
CID 116816847
3-[4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid
CID 77069515
3-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]prop-2-enoic acid
CID 77069457
3-[2-fluoro-5-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908281
(E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 109375403
(E)-3-[5-(3,5-dichlorophenyl)-2-fluorophenyl]prop-2-enoic acid
CID 134621691
(E)-3-[2-fluoro-5-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid
CID 134628162
3-(2-fluoro-5-pyridin-4-ylphenyl)prop-2-enoic acid
CID 75177447
3-[5-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid
CID 76987294

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid (CID 104781483) is (E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(N2C(=O)CCC2=O)ccc1F.
What is the InChIKey of (E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid?
The InChIKey is BVLXMMPYDBTIQN-LZCJLJQNSA-N. The full InChI is InChI=1S/C13H10FNO4/c14-10-3-2-9(7-8(10)1-6-13(18)19)15-11(16)4-5-12(15)17/h1-3,6-7H,4-5H2,(H,18,19)/b6-1+.
What are the key properties of (E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid?
(E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid has a molecular weight of 263.22 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 104781483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).