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

C14H9BrF2O3S — CID 79881581

IUPAC3-[4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)c(OCc2sccc2Br)c(F)c1
InChIInChI=1S/C14H9BrF2O3S/c15-9-3-4-21-12(9)7-20-14-10(16)5-8(6-11(14)17)1-2-13(18)19/h1-6H,7H2,(H,18,19)
InChIKeyLWKLBZBDXGPKEZ-UHFFFAOYSA-N
MW375.19 g/mol
LogP4.47
Rot. Bonds5

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

3-[4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid (PubChem CID 79881581) has the molecular formula C14H9BrF2O3S and a molecular weight of 375.19 g/mol. Its IUPAC name is 3-[4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid
PubChem CID79881581
Molecular FormulaC14H9BrF2O3S
Molecular Weight375.19 g/mol
Exact Mass373.94
IUPAC Name3-[4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)c(OCc2sccc2Br)c(F)c1
InChIInChI=1S/C14H9BrF2O3S/c15-9-3-4-21-12(9)7-20-14-10(16)5-8(6-11(14)17)1-2-13(18)19/h1-6H,7H2,(H,18,19)
InChIKeyLWKLBZBDXGPKEZ-UHFFFAOYSA-N
XLogP4.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.19
LogP ≤ 54.47
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

4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorobenzoic acid
CID 79887626
3-[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid
CID 79881579
3-[4-(3-amino-3-oxopropoxy)-3,5-difluorophenyl]prop-2-enoic acid
CID 79887511
3-[3,5-difluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 79881578
3-[3,5-difluoro-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid
CID 79881875
(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
3-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 79881574
(E)-3-[3,5-dibromo-4-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 107739226
(E)-3-[2-[(3-fluoro-4-methylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
CID 107170226
3-[4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorophenyl]prop-2-enoic acid
CID 79887974
(E)-3-(3-bromo-5-fluoro-4-iodophenyl)prop-2-enoic acid
CID 171001304

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid (CID 79881581) is 3-[4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(F)c(OCc2sccc2Br)c(F)c1.
What is the InChIKey of 3-[4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid?
The InChIKey is LWKLBZBDXGPKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2O3S/c15-9-3-4-21-12(9)7-20-14-10(16)5-8(6-11(14)17)1-2-13(18)19/h1-6H,7H2,(H,18,19).
What are the key properties of 3-[4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid?
3-[4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid has a molecular weight of 375.19 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 79881581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).