3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid

C18H12F4O5 — CID 91006163

IUPAC3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OC(=O)c2ccc(OC(F)(F)C(F)F)cc2)cc1
InChIInChI=1S/C18H12F4O5/c19-17(20)18(21,22)27-14-8-4-12(5-9-14)16(25)26-13-6-1-11(2-7-13)3-10-15(23)24/h1-10,17H,(H,23,24)
InChIKeyDOQFPSGLSUOTAN-UHFFFAOYSA-N
MW384.28 g/mol
LogP4.24
Rot. Bonds7

About 3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid

3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid (PubChem CID 91006163) has the molecular formula C18H12F4O5 and a molecular weight of 384.28 g/mol. Its IUPAC name is 3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
PubChem CID91006163
Molecular FormulaC18H12F4O5
Molecular Weight384.28 g/mol
Exact Mass384.06
IUPAC Name3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OC(=O)c2ccc(OC(F)(F)C(F)F)cc2)cc1
InChIInChI=1S/C18H12F4O5/c19-17(20)18(21,22)27-14-8-4-12(5-9-14)16(25)26-13-6-1-11(2-7-13)3-10-15(23)24/h1-10,17H,(H,23,24)
InChIKeyDOQFPSGLSUOTAN-UHFFFAOYSA-N
XLogP4.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 87420797
3-[4-[3-methoxy-4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 173076265
3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 150325505
(E)-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 87420853
(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 66822705
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 76720969
[4-(1,1,2,2-tetrafluoroethoxy)phenyl] 4-[(1E,8E)-5-(3,5-diaminophenyl)-4,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
CID 87169078
[4-(1,1,2,2-tetrafluoroethoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-4,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
CID 87168868
3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid
CID 126495558
[4-[(E)-3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 87342591
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid (CID 91006163) is 3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(OC(=O)c2ccc(OC(F)(F)C(F)F)cc2)cc1.
What is the InChIKey of 3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The InChIKey is DOQFPSGLSUOTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4O5/c19-17(20)18(21,22)27-14-8-4-12(5-9-14)16(25)26-13-6-1-11(2-7-13)3-10-15(23)24/h1-10,17H,(H,23,24).
What are the key properties of 3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid has a molecular weight of 384.28 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 91006163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).