[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate

C19H15F5O4 — CID 91744795

IUPAC[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
SMILESCOc1cc(/C=C/c2ccc(OC(=O)C(F)(F)C(F)(F)F)cc2)cc(OC)c1
InChIInChI=1S/C19H15F5O4/c1-26-15-9-13(10-16(11-15)27-2)4-3-12-5-7-14(8-6-12)28-17(25)18(20,21)19(22,23)24/h3-11H,1-2H3/b4-3+
InChIKeyVZWZCMZUTWHOTM-ONEGZZNKSA-N
MW402.32 g/mol
LogP4.98
Rot. Bonds6

About [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate

[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91744795) has the molecular formula C19H15F5O4 and a molecular weight of 402.32 g/mol. Its IUPAC name is [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
PubChem CID91744795
Molecular FormulaC19H15F5O4
Molecular Weight402.32 g/mol
Exact Mass402.09
IUPAC Name[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
SMILESCOc1cc(/C=C/c2ccc(OC(=O)C(F)(F)C(F)(F)F)cc2)cc(OC)c1
InChIInChI=1S/C19H15F5O4/c1-26-15-9-13(10-16(11-15)27-2)4-3-12-5-7-14(8-6-12)28-17(25)18(20,21)19(22,23)24/h3-11H,1-2H3/b4-3+
InChIKeyVZWZCMZUTWHOTM-ONEGZZNKSA-N
XLogP4.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbamate
CID 174666755
[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid
CID 15511507
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-aminoacetate;hydrochloride
CID 46190957
[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] N,N-di(propan-2-yl)carbamate
CID 78127654
(4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 532392
[4-[(E)-2-[3,5-bis[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy]phenyl]ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 86305888
(2-formyl-4-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate
CID 91721178
[4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91741062
1-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CID 139077239
1-[(E)-2-(4-tert-butylphenyl)ethenyl]-3,5-dimethoxybenzene
CID 102263178

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate (CID 91744795) is [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate is COc1cc(/C=C/c2ccc(OC(=O)C(F)(F)C(F)(F)F)cc2)cc(OC)c1.
What is the InChIKey of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is VZWZCMZUTWHOTM-ONEGZZNKSA-N. The full InChI is InChI=1S/C19H15F5O4/c1-26-15-9-13(10-16(11-15)27-2)4-3-12-5-7-14(8-6-12)28-17(25)18(20,21)19(22,23)24/h3-11H,1-2H3/b4-3+.
What are the key properties of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate?
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 402.32 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91744795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).