(E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid

C13H13FO5 — CID 112614264

IUPAC(E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid
SMILESCOC(=O)CCOc1c(F)cccc1/C=C/C(=O)O
InChIInChI=1S/C13H13FO5/c1-18-12(17)7-8-19-13-9(5-6-11(15)16)3-2-4-10(13)14/h2-6H,7-8H2,1H3,(H,15,16)/b6-5+
InChIKeyXYBJBYRCRDRSDY-AATRIKPKSA-N
MW268.24 g/mol
LogP1.87
Rot. Bonds6

About (E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid (PubChem CID 112614264) has the molecular formula C13H13FO5 and a molecular weight of 268.24 g/mol. Its IUPAC name is (E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid
PubChem CID112614264
Molecular FormulaC13H13FO5
Molecular Weight268.24 g/mol
Exact Mass268.07
IUPAC Name(E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid
SMILESCOC(=O)CCOc1c(F)cccc1/C=C/C(=O)O
InChIInChI=1S/C13H13FO5/c1-18-12(17)7-8-19-13-9(5-6-11(15)16)3-2-4-10(13)14/h2-6H,7-8H2,1H3,(H,15,16)/b6-5+
InChIKeyXYBJBYRCRDRSDY-AATRIKPKSA-N
XLogP1.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-fluoro-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 112614242
(E)-3-[3-fluoro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 112614308
(E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 112614281
3-fluoro-2-(3-methoxy-3-oxopropoxy)benzoic acid
CID 112612253
(E)-3-[3-fluoro-2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726668
(E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid
CID 112614254
(E)-3-[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 115956976
(E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 115956926
(E)-3-[2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorophenyl]prop-2-enoic acid
CID 112614246
(E)-3-[2-(2-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid
CID 112614415
methyl 3-[2-(2-aminoethyl)-6-fluorophenoxy]propanoate
CID 112615251
3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid
CID 76996296

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid (CID 112614264) is (E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid is COC(=O)CCOc1c(F)cccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid?
The InChIKey is XYBJBYRCRDRSDY-AATRIKPKSA-N. The full InChI is InChI=1S/C13H13FO5/c1-18-12(17)7-8-19-13-9(5-6-11(15)16)3-2-4-10(13)14/h2-6H,7-8H2,1H3,(H,15,16)/b6-5+.
What are the key properties of (E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid has a molecular weight of 268.24 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-2-(3-methoxy-3-oxopropoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 112614264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).