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

C20H14F6O5 — CID 87420853

IUPAC(E)-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OC(=O)c2ccc(OCC(F)(F)C(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H14F6O5/c21-18(20(24,25)26)19(22,23)11-30-14-8-4-13(5-9-14)17(29)31-15-6-1-12(2-7-15)3-10-16(27)28/h1-10,18H,11H2,(H,27,28)/b10-3+
InChIKeySJQHGXNZCDLHFI-XCVCLJGOSA-N
MW448.32 g/mol
LogP4.92
Rot. Bonds8

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

(E)-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid (PubChem CID 87420853) has the molecular formula C20H14F6O5 and a molecular weight of 448.32 g/mol. Its IUPAC name is (E)-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
PubChem CID87420853
Molecular FormulaC20H14F6O5
Molecular Weight448.32 g/mol
Exact Mass448.07
IUPAC Name(E)-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OC(=O)c2ccc(OCC(F)(F)C(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H14F6O5/c21-18(20(24,25)26)19(22,23)11-30-14-8-4-13(5-9-14)17(29)31-15-6-1-12(2-7-15)3-10-16(27)28/h1-10,18H,11H2,(H,27,28)/b10-3+
InChIKeySJQHGXNZCDLHFI-XCVCLJGOSA-N
XLogP4.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 54.92
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-(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
(E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70287958
(E)-2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 87168851
3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid
CID 126495558
6-[3-[4-[4-(2,2,3,3-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 76720965
(E)-3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexanoyloxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 87420711
3-[4-[3-methoxy-4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 173076265
(E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 11568339
[4-[(E)-3-iodo-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 155479567
3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70242776

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid (CID 87420853) is (E)-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(OC(=O)c2ccc(OCC(F)(F)C(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of (E)-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The InChIKey is SJQHGXNZCDLHFI-XCVCLJGOSA-N. The full InChI is InChI=1S/C20H14F6O5/c21-18(20(24,25)26)19(22,23)11-30-14-8-4-13(5-9-14)17(29)31-15-6-1-12(2-7-15)3-10-16(27)28/h1-10,18H,11H2,(H,27,28)/b10-3+.
What are the key properties of (E)-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
(E)-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid has a molecular weight of 448.32 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-(2,2,3,4,4,4-hexafluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 87420853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).