[2-fluoro-4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate

C26H19FO7 — CID 58471607

IUPAC[2-fluoro-4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate
SMILESC=CC(=O)CC#Cc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OCOC(=O)C=C)cc2F)cc1
InChIInChI=1S/C26H19FO7/c1-3-21(28)7-5-6-18-8-12-20(13-9-18)26(31)34-23-14-10-19(16-22(23)27)11-15-25(30)33-17-32-24(29)4-2/h3-4,8-16H,1-2,7,17H2/b15-11+
InChIKeyZFXGHVZNMCEIFZ-RVDMUPIBSA-N
MW462.43 g/mol
LogP3.78
Rot. Bonds9

About [2-fluoro-4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate

[2-fluoro-4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate (PubChem CID 58471607) has the molecular formula C26H19FO7 and a molecular weight of 462.43 g/mol. Its IUPAC name is [2-fluoro-4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate.

Molecular Properties

Compound Name[2-fluoro-4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate
PubChem CID58471607
Molecular FormulaC26H19FO7
Molecular Weight462.43 g/mol
Exact Mass462.11
IUPAC Name[2-fluoro-4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate
SMILESC=CC(=O)CC#Cc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OCOC(=O)C=C)cc2F)cc1
InChIInChI=1S/C26H19FO7/c1-3-21(28)7-5-6-18-8-12-20(13-9-18)26(31)34-23-14-10-19(16-22(23)27)11-15-25(30)33-17-32-24(29)4-2/h3-4,8-16H,1-2,7,17H2/b15-11+
InChIKeyZFXGHVZNMCEIFZ-RVDMUPIBSA-N
XLogP3.78
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

prop-2-enoyloxymethyl (E)-3-[4-[[4-(4-oxohex-5-en-1-ynyl)phenyl]methoxy]phenyl]prop-2-enoate
CID 58471716
[4-[4-(prop-2-enoyloxymethoxy)phenyl]phenyl] 4-[2-fluoro-4-(4-oxohex-5-en-1-ynyl)phenyl]benzoate
CID 58471662
[6-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]naphthalen-2-yl]oxymethyl 2-methylprop-2-enoate;[4-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]phenyl]methoxymethyl 2-methylprop-2-enoate;[(E)-3-[4-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]phenyl]prop-2-enoyl]oxymethyl 2-methylprop-2-enoate;2-methylprop-2-enoyloxymethyl 4-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]benzoate;[6-[4-(4-oxohex-5-en-1-ynyl)phenyl]naphthalen-2-yl]oxymethyl prop-2-enoate;prop-2-enoyloxymethyl 4-[4-(4-oxohex-5-en-1-ynyl)phenyl]benzoate;prop-2-enoyloxymethyl (E)-3-[4-[4-(4-oxohex-5-en-1-ynyl)phenyl]phenyl]prop-2-enoate
CID 161400557
[4-[3-(2-methylprop-2-enoyloxymethoxy)-3-oxopropyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate
CID 58471622
methane;[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxy-2,3-bis(trifluoromethyl)phenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate
CID 161423454
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465
[2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 159457880
[2,5-difluoro-4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 159974133
[2,5-difluoro-4-[4-(15-prop-2-enoyloxypentadecoxy)benzoyl]oxyphenyl] 4-(15-prop-2-enoyloxypentadecoxy)benzoate
CID 159457883
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
CID 36827938
[2-ethyl-4-[(E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoyl]oxyphenyl] 4-(2-oxobut-3-enyl)benzoate
CID 158117515
[2-ethyl-4-[(E)-3-[4-(2-oxobut-3-enyl)phenyl]prop-2-enoyl]oxyphenyl] 4-(2-oxobut-3-enyl)benzoate
CID 158117516

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate?
The IUPAC name of [2-fluoro-4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate (CID 58471607) is [2-fluoro-4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate.
What is the SMILES notation for [2-fluoro-4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate?
The canonical SMILES for [2-fluoro-4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate is C=CC(=O)CC#Cc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OCOC(=O)C=C)cc2F)cc1.
What is the InChIKey of [2-fluoro-4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate?
The InChIKey is ZFXGHVZNMCEIFZ-RVDMUPIBSA-N. The full InChI is InChI=1S/C26H19FO7/c1-3-21(28)7-5-6-18-8-12-20(13-9-18)26(31)34-23-14-10-19(16-22(23)27)11-15-25(30)33-17-32-24(29)4-2/h3-4,8-16H,1-2,7,17H2/b15-11+.
What are the key properties of [2-fluoro-4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate?
[2-fluoro-4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate has a molecular weight of 462.43 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]phenyl] 4-(4-oxohex-5-en-1-ynyl)benzoate is sourced from PubChem (CID 58471607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).