3-[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid

C14H9ClF2O3S — CID 79881579

IUPAC3-[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)c(OCc2ccc(Cl)s2)c(F)c1
InChIInChI=1S/C14H9ClF2O3S/c15-12-3-2-9(21-12)7-20-14-10(16)5-8(6-11(14)17)1-4-13(18)19/h1-6H,7H2,(H,18,19)
InChIKeyXGTCKPOCSWRCIY-UHFFFAOYSA-N
MW330.74 g/mol
LogP4.36
Rot. Bonds5

About 3-[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid

3-[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid (PubChem CID 79881579) has the molecular formula C14H9ClF2O3S and a molecular weight of 330.74 g/mol. Its IUPAC name is 3-[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid
PubChem CID79881579
Molecular FormulaC14H9ClF2O3S
Molecular Weight330.74 g/mol
Exact Mass329.99
IUPAC Name3-[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)c(OCc2ccc(Cl)s2)c(F)c1
InChIInChI=1S/C14H9ClF2O3S/c15-12-3-2-9(21-12)7-20-14-10(16)5-8(6-11(14)17)1-4-13(18)19/h1-6H,7H2,(H,18,19)
InChIKeyXGTCKPOCSWRCIY-UHFFFAOYSA-N
XLogP4.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.74
LogP ≤ 54.36
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-[2-[(5-chlorothiophen-2-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956994
(E)-3-[5-chloro-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 43142028
3-[4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid
CID 79881581
3-[3,5-difluoro-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid
CID 79881875
3-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 79881574
3-[3,5-difluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 79881578
3-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 79881568
3-[4-(3-amino-3-oxopropoxy)-3,5-difluorophenyl]prop-2-enoic acid
CID 79887511
3-[5-[(2,6-dichlorophenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918308
3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4687135
(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 14049929
(E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 81265052

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid (CID 79881579) is 3-[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(F)c(OCc2ccc(Cl)s2)c(F)c1.
What is the InChIKey of 3-[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid?
The InChIKey is XGTCKPOCSWRCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2O3S/c15-12-3-2-9(21-12)7-20-14-10(16)5-8(6-11(14)17)1-4-13(18)19/h1-6H,7H2,(H,18,19).
What are the key properties of 3-[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid?
3-[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid has a molecular weight of 330.74 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 79881579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).