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

C19H14F4O6 — CID 173076265

IUPAC3-[4-[3-methoxy-4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C(=O)Oc2ccc(C=CC(=O)O)cc2)ccc1OC(F)(F)C(F)F
InChIInChI=1S/C19H14F4O6/c1-27-15-10-12(5-8-14(15)29-19(22,23)18(20)21)17(26)28-13-6-2-11(3-7-13)4-9-16(24)25/h2-10,18H,1H3,(H,24,25)
InChIKeySSOPIIZEQUYPRO-UHFFFAOYSA-N
MW414.31 g/mol
LogP4.25
Rot. Bonds8

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

3-[4-[3-methoxy-4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid (PubChem CID 173076265) has the molecular formula C19H14F4O6 and a molecular weight of 414.31 g/mol. Its IUPAC name is 3-[4-[3-methoxy-4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[3-methoxy-4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
PubChem CID173076265
Molecular FormulaC19H14F4O6
Molecular Weight414.31 g/mol
Exact Mass414.07
IUPAC Name3-[4-[3-methoxy-4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C(=O)Oc2ccc(C=CC(=O)O)cc2)ccc1OC(F)(F)C(F)F
InChIInChI=1S/C19H14F4O6/c1-27-15-10-12(5-8-14(15)29-19(22,23)18(20)21)17(26)28-13-6-2-11(3-7-13)4-9-16(24)25/h2-10,18H,1H3,(H,24,25)
InChIKeySSOPIIZEQUYPRO-UHFFFAOYSA-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-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70242776
(E)-3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 87420797
3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 150325505
3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 91006163
(E)-3-[4-[3-fluoro-4-(2-methoxyethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 140939823
(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
[4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 87260394
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate
CID 36828339
[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 76720969

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-methoxy-4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[3-methoxy-4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid (CID 173076265) is 3-[4-[3-methoxy-4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[3-methoxy-4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[3-methoxy-4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid is COc1cc(C(=O)Oc2ccc(C=CC(=O)O)cc2)ccc1OC(F)(F)C(F)F.
What is the InChIKey of 3-[4-[3-methoxy-4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The InChIKey is SSOPIIZEQUYPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4O6/c1-27-15-10-12(5-8-14(15)29-19(22,23)18(20)21)17(26)28-13-6-2-11(3-7-13)4-9-16(24)25/h2-10,18H,1H3,(H,24,25).
What are the key properties of 3-[4-[3-methoxy-4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
3-[4-[3-methoxy-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 3-[4-[3-methoxy-4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 173076265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).