[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2,2-pentafluoroethoxy)benzoate

C19H13F5O5 — CID 154967135

IUPAC[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2,2-pentafluoroethoxy)benzoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H13F5O5/c1-27-16(25)11-4-12-2-7-14(8-3-12)28-17(26)13-5-9-15(10-6-13)29-19(23,24)18(20,21)22/h2-11H,1H3/b11-4+
InChIKeyGFSLZQRPMBRRFP-NYYWCZLTSA-N
MW416.30 g/mol
LogP4.63
Rot. Bonds6

About [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2,2-pentafluoroethoxy)benzoate

[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2,2-pentafluoroethoxy)benzoate (PubChem CID 154967135) has the molecular formula C19H13F5O5 and a molecular weight of 416.30 g/mol. Its IUPAC name is [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2,2-pentafluoroethoxy)benzoate.

Molecular Properties

Compound Name[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2,2-pentafluoroethoxy)benzoate
PubChem CID154967135
Molecular FormulaC19H13F5O5
Molecular Weight416.30 g/mol
Exact Mass416.07
IUPAC Name[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2,2-pentafluoroethoxy)benzoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H13F5O5/c1-27-16(25)11-4-12-2-7-14(8-3-12)28-17(26)13-5-9-15(10-6-13)29-19(23,24)18(20,21)22/h2-11H,1H3/b11-4+
InChIKeyGFSLZQRPMBRRFP-NYYWCZLTSA-N
XLogP4.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 54.63
H-Bond Donors ≤ 50
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

CID 158937132
CID 158937132
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate
CID 145350914
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate
CID 36828339
[4-(phenoxymethoxycarbonyl)phenyl] 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 155202513
3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]prop-2-enoic acid
CID 169461062
methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
CID 66707351
3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 91006163
[4-(trifluoromethoxy)phenyl] 4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]benzoate
CID 142696066
[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate
CID 130286891
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(3,4-dimethylcycloheptyl)oxybenzoate
CID 131993878
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[4-[methoxy(dimethyl)silyl]butoxy]benzoate
CID 20716709
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2,2-pentafluoroethoxy)benzoate?
The IUPAC name of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2,2-pentafluoroethoxy)benzoate (CID 154967135) is [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2,2-pentafluoroethoxy)benzoate.
What is the SMILES notation for [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2,2-pentafluoroethoxy)benzoate?
The canonical SMILES for [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2,2-pentafluoroethoxy)benzoate is COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OC(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2,2-pentafluoroethoxy)benzoate?
The InChIKey is GFSLZQRPMBRRFP-NYYWCZLTSA-N. The full InChI is InChI=1S/C19H13F5O5/c1-27-16(25)11-4-12-2-7-14(8-3-12)28-17(26)13-5-9-15(10-6-13)29-19(23,24)18(20,21)22/h2-11H,1H3/b11-4+.
What are the key properties of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2,2-pentafluoroethoxy)benzoate?
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2,2-pentafluoroethoxy)benzoate has a molecular weight of 416.30 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2,2-pentafluoroethoxy)benzoate is sourced from PubChem (CID 154967135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).