2-[1-[4-(3-fluorophenoxy)phenyl]ethenylsulfanyl]-3-methylbut-2-enoic acid

C19H17FO3S — CID 139311192

IUPAC2-[1-[4-(3-fluorophenoxy)phenyl]ethenylsulfanyl]-3-methylbut-2-enoic acid
SMILESC=C(SC(C(=O)O)=C(C)C)c1ccc(Oc2cccc(F)c2)cc1
InChIInChI=1S/C19H17FO3S/c1-12(2)18(19(21)22)24-13(3)14-7-9-16(10-8-14)23-17-6-4-5-15(20)11-17/h4-11H,3H2,1-2H3,(H,21,22)
InChIKeyZPAHPDZDOHZFJN-UHFFFAOYSA-N
MW344.41 g/mol
LogP5.70
Rot. Bonds6

About 2-[1-[4-(3-fluorophenoxy)phenyl]ethenylsulfanyl]-3-methylbut-2-enoic acid

2-[1-[4-(3-fluorophenoxy)phenyl]ethenylsulfanyl]-3-methylbut-2-enoic acid (PubChem CID 139311192) has the molecular formula C19H17FO3S and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-[1-[4-(3-fluorophenoxy)phenyl]ethenylsulfanyl]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name2-[1-[4-(3-fluorophenoxy)phenyl]ethenylsulfanyl]-3-methylbut-2-enoic acid
PubChem CID139311192
Molecular FormulaC19H17FO3S
Molecular Weight344.41 g/mol
Exact Mass344.09
IUPAC Name2-[1-[4-(3-fluorophenoxy)phenyl]ethenylsulfanyl]-3-methylbut-2-enoic acid
SMILESC=C(SC(C(=O)O)=C(C)C)c1ccc(Oc2cccc(F)c2)cc1
InChIInChI=1S/C19H17FO3S/c1-12(2)18(19(21)22)24-13(3)14-7-9-16(10-8-14)23-17-6-4-5-15(20)11-17/h4-11H,3H2,1-2H3,(H,21,22)
InChIKeyZPAHPDZDOHZFJN-UHFFFAOYSA-N
XLogP5.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.41
LogP ≤ 55.70
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

(2E)-3-[4-(benzyloxy)phenyl]prop-2-enoic acid
CID 736710
4-methylphenyl (2E)-3-(4-methoxyphenyl)prop-2-enoate
CID 797569
(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 29017813
[4-[(E)-2-(4-acetyloxyphenyl)ethenyl]phenyl] acetate
CID 6504683
3-(4-Phenoxyphenyl)-2-propenoic acid
CID 12636966
(2E,4E,6E)-8-(4-fluoro-2-methylphenoxy)-3,7-dimethylocta-2,4,6-trienoic acid
CID 11044468
(Z)-3-[2-(4-fluorophenoxy)phenyl]-2-propenoic acid
CID 16195146
Phenyl 3-(4-ethoxyphenyl)acrylate
CID 731125
(E)-3-(4-((3-Fluorobenzyl)oxy)phenyl)acrylic acid
CID 877628
(e)-3,5-Difluoro-4'-acetoxy stilbene
CID 11173382
3-(4-Butoxyphenyl)acrylic acid
CID 5285558
p-(Hexyloxy)cinnamic acid
CID 5761917

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3-fluorophenoxy)phenyl]ethenylsulfanyl]-3-methylbut-2-enoic acid?
The IUPAC name of 2-[1-[4-(3-fluorophenoxy)phenyl]ethenylsulfanyl]-3-methylbut-2-enoic acid (CID 139311192) is 2-[1-[4-(3-fluorophenoxy)phenyl]ethenylsulfanyl]-3-methylbut-2-enoic acid.
What is the SMILES notation for 2-[1-[4-(3-fluorophenoxy)phenyl]ethenylsulfanyl]-3-methylbut-2-enoic acid?
The canonical SMILES for 2-[1-[4-(3-fluorophenoxy)phenyl]ethenylsulfanyl]-3-methylbut-2-enoic acid is C=C(SC(C(=O)O)=C(C)C)c1ccc(Oc2cccc(F)c2)cc1.
What is the InChIKey of 2-[1-[4-(3-fluorophenoxy)phenyl]ethenylsulfanyl]-3-methylbut-2-enoic acid?
The InChIKey is ZPAHPDZDOHZFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO3S/c1-12(2)18(19(21)22)24-13(3)14-7-9-16(10-8-14)23-17-6-4-5-15(20)11-17/h4-11H,3H2,1-2H3,(H,21,22).
What are the key properties of 2-[1-[4-(3-fluorophenoxy)phenyl]ethenylsulfanyl]-3-methylbut-2-enoic acid?
2-[1-[4-(3-fluorophenoxy)phenyl]ethenylsulfanyl]-3-methylbut-2-enoic acid has a molecular weight of 344.41 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(3-fluorophenoxy)phenyl]ethenylsulfanyl]-3-methylbut-2-enoic acid is sourced from PubChem (CID 139311192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).