(E)-3-[2-[(5-chlorothiophen-2-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid

C14H10ClFO3S — CID 115956994

IUPAC(E)-3-[2-[(5-chlorothiophen-2-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(F)c1OCc1ccc(Cl)s1
InChIInChI=1S/C14H10ClFO3S/c15-12-6-5-10(20-12)8-19-14-9(4-7-13(17)18)2-1-3-11(14)16/h1-7H,8H2,(H,17,18)/b7-4+
InChIKeyPEMGWVDYCFMHEA-QPJJXVBHSA-N
MW312.75 g/mol
LogP4.22
Rot. Bonds5

About (E)-3-[2-[(5-chlorothiophen-2-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid

(E)-3-[2-[(5-chlorothiophen-2-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid (PubChem CID 115956994) has the molecular formula C14H10ClFO3S and a molecular weight of 312.75 g/mol. Its IUPAC name is (E)-3-[2-[(5-chlorothiophen-2-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(5-chlorothiophen-2-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid
PubChem CID115956994
Molecular FormulaC14H10ClFO3S
Molecular Weight312.75 g/mol
Exact Mass312.00
IUPAC Name(E)-3-[2-[(5-chlorothiophen-2-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(F)c1OCc1ccc(Cl)s1
InChIInChI=1S/C14H10ClFO3S/c15-12-6-5-10(20-12)8-19-14-9(4-7-13(17)18)2-1-3-11(14)16/h1-7H,8H2,(H,17,18)/b7-4+
InChIKeyPEMGWVDYCFMHEA-QPJJXVBHSA-N
XLogP4.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 54.22
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

3-[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid
CID 79881579
(E)-3-[3-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 115957197
(E)-3-[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956966
(E)-3-[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 115956976
(E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 115956926
(E)-3-[5-chloro-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 43142028
(E)-3-[3-fluoro-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 115956988
(E)-3-[3-fluoro-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 112614242
3-[5-[(2,6-dichlorophenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918308
(E)-3-[2-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]prop-2-enoic acid
CID 115957098
[2-[(5-chlorothiophen-2-yl)methoxy]-3-fluorophenyl]methanamine
CID 112608155
(E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 112614281

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(5-chlorothiophen-2-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(5-chlorothiophen-2-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid (CID 115956994) is (E)-3-[2-[(5-chlorothiophen-2-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(5-chlorothiophen-2-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(5-chlorothiophen-2-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(F)c1OCc1ccc(Cl)s1.
What is the InChIKey of (E)-3-[2-[(5-chlorothiophen-2-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is PEMGWVDYCFMHEA-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H10ClFO3S/c15-12-6-5-10(20-12)8-19-14-9(4-7-13(17)18)2-1-3-11(14)16/h1-7H,8H2,(H,17,18)/b7-4+.
What are the key properties of (E)-3-[2-[(5-chlorothiophen-2-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid?
(E)-3-[2-[(5-chlorothiophen-2-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 312.75 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(5-chlorothiophen-2-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 115956994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).