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

C15H11F2NO3 — CID 79881578

IUPAC3-[3,5-difluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)c(OCc2cccnc2)c(F)c1
InChIInChI=1S/C15H11F2NO3/c16-12-6-10(3-4-14(19)20)7-13(17)15(12)21-9-11-2-1-5-18-8-11/h1-8H,9H2,(H,19,20)
InChIKeyOQCVXBPSRLHSIW-UHFFFAOYSA-N
MW291.25 g/mol
LogP3.04
Rot. Bonds5

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

3-[3,5-difluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 79881578) has the molecular formula C15H11F2NO3 and a molecular weight of 291.25 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID79881578
Molecular FormulaC15H11F2NO3
Molecular Weight291.25 g/mol
Exact Mass291.07
IUPAC Name3-[3,5-difluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)c(OCc2cccnc2)c(F)c1
InChIInChI=1S/C15H11F2NO3/c16-12-6-10(3-4-14(19)20)7-13(17)15(12)21-9-11-2-1-5-18-8-11/h1-8H,9H2,(H,19,20)
InChIKeyOQCVXBPSRLHSIW-UHFFFAOYSA-N
XLogP3.04
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 53.04
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-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 107692327
3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 53405816
(E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 81265052
3-[3-ethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 57361426
3-(3-fluoro-4-pyridin-3-ylphenyl)prop-2-enoic acid
CID 75177444
3-[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid
CID 79881579
3-[3,5-difluoro-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid
CID 79881875
methyl (E)-3-[3-bromo-5-chloro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate
CID 91686164
3-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 79881574
3-[4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid
CID 79881581
3-fluoro-2-(pyridin-3-ylmethoxy)benzaldehyde
CID 112611761
3-[4-(3-amino-3-oxopropoxy)-3,5-difluorophenyl]prop-2-enoic acid
CID 79887511

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3,5-difluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid (CID 79881578) is 3-[3,5-difluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(F)c(OCc2cccnc2)c(F)c1.
What is the InChIKey of 3-[3,5-difluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is OQCVXBPSRLHSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO3/c16-12-6-10(3-4-14(19)20)7-13(17)15(12)21-9-11-2-1-5-18-8-11/h1-8H,9H2,(H,19,20).
What are the key properties of 3-[3,5-difluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid?
3-[3,5-difluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 291.25 g/mol, XLogP of 3.04, 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-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 79881578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).