(E)-3-[3-fluoro-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid

C14H15FO4 — CID 112614259

IUPAC(E)-3-[3-fluoro-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(F)c1OCC1CCOC1
InChIInChI=1S/C14H15FO4/c15-12-3-1-2-11(4-5-13(16)17)14(12)19-9-10-6-7-18-8-10/h1-5,10H,6-9H2,(H,16,17)/b5-4+
InChIKeyYLABXTOAPHXHST-SNAWJCMRSA-N
MW266.27 g/mol
LogP2.34
Rot. Bonds5

About (E)-3-[3-fluoro-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 112614259) has the molecular formula C14H15FO4 and a molecular weight of 266.27 g/mol. Its IUPAC name is (E)-3-[3-fluoro-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID112614259
Molecular FormulaC14H15FO4
Molecular Weight266.27 g/mol
Exact Mass266.10
IUPAC Name(E)-3-[3-fluoro-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(F)c1OCC1CCOC1
InChIInChI=1S/C14H15FO4/c15-12-3-1-2-11(4-5-13(16)17)14(12)19-9-10-6-7-18-8-10/h1-5,10H,6-9H2,(H,16,17)/b5-4+
InChIKeyYLABXTOAPHXHST-SNAWJCMRSA-N
XLogP2.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-fluoro-2-[(5-methyloxolan-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 103135474
(E)-3-[3-fluoro-2-[(4-methylmorpholin-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 115957029
(E)-3-[5-bromo-3-methyl-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 115962472
(E)-3-[2-chloro-6-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 113277042
3-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 79881568
3-fluoro-2-(oxan-4-ylmethoxy)benzoic acid
CID 62650307
(E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 112614281
2-[3-fluoro-2-(oxolan-3-ylmethoxy)phenyl]ethanamine
CID 112615119
(E)-3-[2-[(5-chlorothiophen-2-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956994
(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-[2-(ethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid
CID 112614254

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid (CID 112614259) is (E)-3-[3-fluoro-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(F)c1OCC1CCOC1.
What is the InChIKey of (E)-3-[3-fluoro-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is YLABXTOAPHXHST-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H15FO4/c15-12-3-1-2-11(4-5-13(16)17)14(12)19-9-10-6-7-18-8-10/h1-5,10H,6-9H2,(H,16,17)/b5-4+.
What are the key properties of (E)-3-[3-fluoro-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 266.27 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 112614259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).