(E)-3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexanoyloxy)benzoyl]oxyphenyl]prop-2-enoic acid

C22H15F7O6 — CID 87420711

IUPAC(E)-3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexanoyloxy)benzoyl]oxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OC(=O)c2ccc(OC(=O)CCC(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H15F7O6/c23-20(24,21(25,26)22(27,28)29)12-11-18(32)34-15-8-4-14(5-9-15)19(33)35-16-6-1-13(2-7-16)3-10-17(30)31/h1-10H,11-12H2,(H,30,31)/b10-3+
InChIKeySVCOIEFVPZABTM-XCVCLJGOSA-N
MW508.34 g/mol
LogP5.52
Rot. Bonds9

About (E)-3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexanoyloxy)benzoyl]oxyphenyl]prop-2-enoic acid

(E)-3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexanoyloxy)benzoyl]oxyphenyl]prop-2-enoic acid (PubChem CID 87420711) has the molecular formula C22H15F7O6 and a molecular weight of 508.34 g/mol. Its IUPAC name is (E)-3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexanoyloxy)benzoyl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexanoyloxy)benzoyl]oxyphenyl]prop-2-enoic acid
PubChem CID87420711
Molecular FormulaC22H15F7O6
Molecular Weight508.34 g/mol
Exact Mass508.08
IUPAC Name(E)-3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexanoyloxy)benzoyl]oxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OC(=O)c2ccc(OC(=O)CCC(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H15F7O6/c23-20(24,21(25,26)22(27,28)29)12-11-18(32)34-15-8-4-14(5-9-15)19(33)35-16-6-1-13(2-7-16)3-10-17(30)31/h1-10H,11-12H2,(H,30,31)/b10-3+
InChIKeySVCOIEFVPZABTM-XCVCLJGOSA-N
XLogP5.52
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.34
LogP ≤ 55.52
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

(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 66822705
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420
3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 91006163
3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid
CID 126495558
(E)-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 87420853
[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate
CID 130286891
(E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70287958
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
[4-[(E)-3-(6-methoxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 154967249
[4-(trifluoromethoxy)phenyl] 4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]benzoate
CID 142696066
(E)-3-[4-[(Z)-1-(4-benzoyloxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 11454316
4-[3-[4-(3-carboxypropanoyloxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 54387811

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexanoyloxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexanoyloxy)benzoyl]oxyphenyl]prop-2-enoic acid (CID 87420711) is (E)-3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexanoyloxy)benzoyl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexanoyloxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexanoyloxy)benzoyl]oxyphenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(OC(=O)c2ccc(OC(=O)CCC(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of (E)-3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexanoyloxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The InChIKey is SVCOIEFVPZABTM-XCVCLJGOSA-N. The full InChI is InChI=1S/C22H15F7O6/c23-20(24,21(25,26)22(27,28)29)12-11-18(32)34-15-8-4-14(5-9-15)19(33)35-16-6-1-13(2-7-16)3-10-17(30)31/h1-10H,11-12H2,(H,30,31)/b10-3+.
What are the key properties of (E)-3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexanoyloxy)benzoyl]oxyphenyl]prop-2-enoic acid?
(E)-3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexanoyloxy)benzoyl]oxyphenyl]prop-2-enoic acid has a molecular weight of 508.34 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexanoyloxy)benzoyl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 87420711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).