1-methoxy-4-[(2E,4E)-1,1,1,3,6-pentafluorohepta-2,4-dien-2-yl]benzene

C14H13F5O — CID 11358288

IUPAC1-methoxy-4-[(2E,4E)-1,1,1,3,6-pentafluorohepta-2,4-dien-2-yl]benzene
SMILESCOc1ccc(/C(=C(F)/C=C/C(C)F)C(F)(F)F)cc1
InChIInChI=1S/C14H13F5O/c1-9(15)3-8-12(16)13(14(17,18)19)10-4-6-11(20-2)7-5-10/h3-9H,1-2H3/b8-3+,13-12+
InChIKeyFJMMFSWGKLZYNV-PJGOPNSOSA-N
MW292.25 g/mol
LogP4.85
Rot. Bonds4

About 1-methoxy-4-[(2E,4E)-1,1,1,3,6-pentafluorohepta-2,4-dien-2-yl]benzene

1-methoxy-4-[(2E,4E)-1,1,1,3,6-pentafluorohepta-2,4-dien-2-yl]benzene (PubChem CID 11358288) has the molecular formula C14H13F5O and a molecular weight of 292.25 g/mol. Its IUPAC name is 1-methoxy-4-[(2E,4E)-1,1,1,3,6-pentafluorohepta-2,4-dien-2-yl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[(2E,4E)-1,1,1,3,6-pentafluorohepta-2,4-dien-2-yl]benzene
PubChem CID11358288
Molecular FormulaC14H13F5O
Molecular Weight292.25 g/mol
Exact Mass292.09
IUPAC Name1-methoxy-4-[(2E,4E)-1,1,1,3,6-pentafluorohepta-2,4-dien-2-yl]benzene
SMILESCOc1ccc(/C(=C(F)/C=C/C(C)F)C(F)(F)F)cc1
InChIInChI=1S/C14H13F5O/c1-9(15)3-8-12(16)13(14(17,18)19)10-4-6-11(20-2)7-5-10/h3-9H,1-2H3/b8-3+,13-12+
InChIKeyFJMMFSWGKLZYNV-PJGOPNSOSA-N
XLogP4.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 10958235
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CID 10949406
1-fluoro-4-[(Z)-3,3,3-trifluoro-1-(4-methoxyphenyl)-2-phenylprop-1-enyl]benzene
CID 21274917
1-methoxy-4-[(E)-3,3,3-trifluoro-2-phenyl-1-phenylsulfanylprop-1-enyl]benzene
CID 102466577
1-(3,3-difluoroprop-1-en-2-yl)-4-methoxybenzene
CID 169086546
4,4,5,5-tetramethyl-2-[1,3,3-trifluoro-2-(4-methoxyphenyl)but-1-enyl]-1,3,2-dioxaborolane
CID 171114104
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methoxybenzene
CID 101381812
[(Z)-2-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)ethenyl] 2,2,2-trifluoroacetate
CID 101242043
(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 101058066
4-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 23509913
1-methoxy-4-[(E)-1-methylsulfanylprop-1-en-2-yl]benzene
CID 134934706

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[(2E,4E)-1,1,1,3,6-pentafluorohepta-2,4-dien-2-yl]benzene?
The IUPAC name of 1-methoxy-4-[(2E,4E)-1,1,1,3,6-pentafluorohepta-2,4-dien-2-yl]benzene (CID 11358288) is 1-methoxy-4-[(2E,4E)-1,1,1,3,6-pentafluorohepta-2,4-dien-2-yl]benzene.
What is the SMILES notation for 1-methoxy-4-[(2E,4E)-1,1,1,3,6-pentafluorohepta-2,4-dien-2-yl]benzene?
The canonical SMILES for 1-methoxy-4-[(2E,4E)-1,1,1,3,6-pentafluorohepta-2,4-dien-2-yl]benzene is COc1ccc(/C(=C(F)/C=C/C(C)F)C(F)(F)F)cc1.
What is the InChIKey of 1-methoxy-4-[(2E,4E)-1,1,1,3,6-pentafluorohepta-2,4-dien-2-yl]benzene?
The InChIKey is FJMMFSWGKLZYNV-PJGOPNSOSA-N. The full InChI is InChI=1S/C14H13F5O/c1-9(15)3-8-12(16)13(14(17,18)19)10-4-6-11(20-2)7-5-10/h3-9H,1-2H3/b8-3+,13-12+.
What are the key properties of 1-methoxy-4-[(2E,4E)-1,1,1,3,6-pentafluorohepta-2,4-dien-2-yl]benzene?
1-methoxy-4-[(2E,4E)-1,1,1,3,6-pentafluorohepta-2,4-dien-2-yl]benzene has a molecular weight of 292.25 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[(2E,4E)-1,1,1,3,6-pentafluorohepta-2,4-dien-2-yl]benzene is sourced from PubChem (CID 11358288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).