3-[3,5-difluoro-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid

C14H11F2NO4 — CID 79881875

IUPAC3-[3,5-difluoro-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1cc(COc2c(F)cc(C=CC(=O)O)cc2F)on1
InChIInChI=1S/C14H11F2NO4/c1-8-4-10(21-17-8)7-20-14-11(15)5-9(6-12(14)16)2-3-13(18)19/h2-6H,7H2,1H3,(H,18,19)
InChIKeyAVDZKSKEICPFHD-UHFFFAOYSA-N
MW295.24 g/mol
LogP2.94
Rot. Bonds5

About 3-[3,5-difluoro-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid

3-[3,5-difluoro-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 79881875) has the molecular formula C14H11F2NO4 and a molecular weight of 295.24 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid
PubChem CID79881875
Molecular FormulaC14H11F2NO4
Molecular Weight295.24 g/mol
Exact Mass295.07
IUPAC Name3-[3,5-difluoro-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1cc(COc2c(F)cc(C=CC(=O)O)cc2F)on1
InChIInChI=1S/C14H11F2NO4/c1-8-4-10(21-17-8)7-20-14-11(15)5-9(6-12(14)16)2-3-13(18)19/h2-6H,7H2,1H3,(H,18,19)
InChIKeyAVDZKSKEICPFHD-UHFFFAOYSA-N
XLogP2.94
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 52.94
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

3-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 79881574
3-[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid
CID 76983122
(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 14049929
3-[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid
CID 79881579
3-[3,5-difluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 79881578
3-[4-(3-amino-3-oxopropoxy)-3,5-difluorophenyl]prop-2-enoic acid
CID 79887511
3-[4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorophenyl]prop-2-enoic acid
CID 79887974
(E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 81265052
3-[4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid
CID 79881581
3-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 79881568
5-[(2,6-dimethylphenoxy)methyl]-3-methyl-1,2-oxazole
CID 78913723
(E)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]prop-2-enoic acid
CID 103246624

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3,5-difluoro-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid (CID 79881875) is 3-[3,5-difluoro-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid is Cc1cc(COc2c(F)cc(C=CC(=O)O)cc2F)on1.
What is the InChIKey of 3-[3,5-difluoro-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is AVDZKSKEICPFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO4/c1-8-4-10(21-17-8)7-20-14-11(15)5-9(6-12(14)16)2-3-13(18)19/h2-6H,7H2,1H3,(H,18,19).
What are the key properties of 3-[3,5-difluoro-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
3-[3,5-difluoro-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 295.24 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 79881875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).