(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid

C18H13F3O5 — CID 66822705

IUPAC(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OC(=O)c2ccc(OCC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H13F3O5/c19-18(20,21)11-25-14-8-4-13(5-9-14)17(24)26-15-6-1-12(2-7-15)3-10-16(22)23/h1-10H,11H2,(H,22,23)/b10-3+
InChIKeyJWDRZQHMUSWKPH-XCVCLJGOSA-N
MW366.29 g/mol
LogP3.94
Rot. Bonds6

About (E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid

(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid (PubChem CID 66822705) has the molecular formula C18H13F3O5 and a molecular weight of 366.29 g/mol. Its IUPAC name is (E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
PubChem CID66822705
Molecular FormulaC18H13F3O5
Molecular Weight366.29 g/mol
Exact Mass366.07
IUPAC Name(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OC(=O)c2ccc(OCC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H13F3O5/c19-18(20,21)11-25-14-8-4-13(5-9-14)17(24)26-15-6-1-12(2-7-15)3-10-16(22)23/h1-10H,11H2,(H,22,23)/b10-3+
InChIKeyJWDRZQHMUSWKPH-XCVCLJGOSA-N
XLogP3.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420
(E)-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 87420853
[4-(2,2,2-trifluoroethoxy)phenyl] benzoate
CID 67206614
(E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70287958
3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 91006163
3,5-diaminobenzoic acid;2-[2-[3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethoxy]ethyl 3,5-diaminobenzoate
CID 161223390
[4-[3-[3-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(2,2,2-trifluoroethoxy)benzoate
CID 77222106
5-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentyl 3,5-diaminobenzoate
CID 66823249
[4-(2,2,2-trifluoroethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 90829089
3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid
CID 126495558
[4-[4-[(E)-3-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate
CID 146209635
(E)-3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexanoyloxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 87420711

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid (CID 66822705) is (E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(OC(=O)c2ccc(OCC(F)(F)F)cc2)cc1.
What is the InChIKey of (E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The InChIKey is JWDRZQHMUSWKPH-XCVCLJGOSA-N. The full InChI is InChI=1S/C18H13F3O5/c19-18(20,21)11-25-14-8-4-13(5-9-14)17(24)26-15-6-1-12(2-7-15)3-10-16(22)23/h1-10H,11H2,(H,22,23)/b10-3+.
What are the key properties of (E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid has a molecular weight of 366.29 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 66822705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).