3-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid

C15H16F2O4 — CID 79881568

IUPAC3-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)c(OCC2CCOCC2)c(F)c1
InChIInChI=1S/C15H16F2O4/c16-12-7-11(1-2-14(18)19)8-13(17)15(12)21-9-10-3-5-20-6-4-10/h1-2,7-8,10H,3-6,9H2,(H,18,19)
InChIKeyRTSGTCHNKJJPCZ-UHFFFAOYSA-N
MW298.28 g/mol
LogP2.87
Rot. Bonds5

About 3-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid

3-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 79881568) has the molecular formula C15H16F2O4 and a molecular weight of 298.28 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID79881568
Molecular FormulaC15H16F2O4
Molecular Weight298.28 g/mol
Exact Mass298.10
IUPAC Name3-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)c(OCC2CCOCC2)c(F)c1
InChIInChI=1S/C15H16F2O4/c16-12-7-11(1-2-14(18)19)8-13(17)15(12)21-9-10-3-5-20-6-4-10/h1-2,7-8,10H,3-6,9H2,(H,18,19)
InChIKeyRTSGTCHNKJJPCZ-UHFFFAOYSA-N
XLogP2.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 52.87
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-[4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 62386800
3-[3-bromo-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 76983063
(E)-3-[3-fluoro-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 112614259
3-[4-(3-amino-3-oxopropoxy)-3,5-difluorophenyl]prop-2-enoic acid
CID 79887511
3-fluoro-2-(oxan-4-ylmethoxy)benzoic acid
CID 62650307
3-[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid
CID 79881579
(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 14049929
1-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolidine
CID 168514291
dimethyl (E)-2-[3,5-difluoro-4-(oxan-4-ylmethoxy)anilino]but-2-enedioate
CID 168568632
3-[4-[cyclopentylmethyl(methyl)amino]-3,5-difluorophenyl]prop-2-enoic acid
CID 77002645
3-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 76983070
(E)-3-[5-bromo-3-methyl-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 115962472

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid (CID 79881568) is 3-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(F)c(OCC2CCOCC2)c(F)c1.
What is the InChIKey of 3-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is RTSGTCHNKJJPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2O4/c16-12-7-11(1-2-14(18)19)8-13(17)15(12)21-9-10-3-5-20-6-4-10/h1-2,7-8,10H,3-6,9H2,(H,18,19).
What are the key properties of 3-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid?
3-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 298.28 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 79881568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).