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

C19H14F4O6 — CID 87420797

IUPAC(E)-3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OC(=O)c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C19H14F4O6/c1-27-15-10-11(3-9-16(24)25)2-8-14(15)28-17(26)12-4-6-13(7-5-12)29-19(22,23)18(20)21/h2-10,18H,1H3,(H,24,25)/b9-3+
InChIKeyGONYNDTWDMMTKD-YCRREMRBSA-N
MW414.31 g/mol
LogP4.25
Rot. Bonds8

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

(E)-3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid (PubChem CID 87420797) has the molecular formula C19H14F4O6 and a molecular weight of 414.31 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
PubChem CID87420797
Molecular FormulaC19H14F4O6
Molecular Weight414.31 g/mol
Exact Mass414.07
IUPAC Name(E)-3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OC(=O)c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C19H14F4O6/c1-27-15-10-11(3-9-16(24)25)2-8-14(15)28-17(26)12-4-6-13(7-5-12)29-19(22,23)18(20)21/h2-10,18H,1H3,(H,24,25)/b9-3+
InChIKeyGONYNDTWDMMTKD-YCRREMRBSA-N
XLogP4.25
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 150325505
3-[4-[3-methoxy-4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 173076265
[4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 87260394
3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 91006163
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate
CID 36828339
[4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
CID 142696040
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
CID 77222227
3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70242776
[4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 24888798
[4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 68550288
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid (CID 87420797) is (E)-3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)ccc1OC(=O)c1ccc(OC(F)(F)C(F)F)cc1.
What is the InChIKey of (E)-3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The InChIKey is GONYNDTWDMMTKD-YCRREMRBSA-N. The full InChI is InChI=1S/C19H14F4O6/c1-27-15-10-11(3-9-16(24)25)2-8-14(15)28-17(26)12-4-6-13(7-5-12)29-19(22,23)18(20)21/h2-10,18H,1H3,(H,24,25)/b9-3+.
What are the key properties of (E)-3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
(E)-3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid has a molecular weight of 414.31 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 87420797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).