1-[(3E)-1,1-difluoro-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-4-methoxybenzene

C17H13F3O — CID 11500240

IUPAC1-[(3E)-1,1-difluoro-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-4-methoxybenzene
SMILESCOc1ccc(C(/C=C/c2ccc(F)cc2)=C(F)F)cc1
InChIInChI=1S/C17H13F3O/c1-21-15-9-5-13(6-10-15)16(17(19)20)11-4-12-2-7-14(18)8-3-12/h2-11H,1H3/b11-4+
InChIKeyTTWOGPXHMBAJKZ-NYYWCZLTSA-N
MW290.28 g/mol
LogP5.16
Rot. Bonds4

About 1-[(3E)-1,1-difluoro-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-4-methoxybenzene

1-[(3E)-1,1-difluoro-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-4-methoxybenzene (PubChem CID 11500240) has the molecular formula C17H13F3O and a molecular weight of 290.28 g/mol. Its IUPAC name is 1-[(3E)-1,1-difluoro-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[(3E)-1,1-difluoro-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-4-methoxybenzene
PubChem CID11500240
Molecular FormulaC17H13F3O
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name1-[(3E)-1,1-difluoro-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-4-methoxybenzene
SMILESCOc1ccc(C(/C=C/c2ccc(F)cc2)=C(F)F)cc1
InChIInChI=1S/C17H13F3O/c1-21-15-9-5-13(6-10-15)16(17(19)20)11-4-12-2-7-14(18)8-3-12/h2-11H,1H3/b11-4+
InChIKeyTTWOGPXHMBAJKZ-NYYWCZLTSA-N
XLogP5.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.28
LogP ≤ 55.16
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

(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070
(4-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 724778
1-[2,2-difluoro-1-(4-fluorophenyl)ethenyl]-4-methoxybenzene
CID 11623099
(E)-3-[4-[(Z)-[(E)-1,3-bis(4-methoxyphenyl)prop-2-enylidene]amino]oxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 171343697
2-(4-fluorophenyl)-5-(4-methoxyphenyl)penta-2,4-dienenitrile
CID 1248488
[(E)-1-methoxy-3-(4-methoxyphenyl)prop-2-enylidene]chromium
CID 11349156
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
[2-[3-(4-fluorophenyl)prop-2-enoyl]-4-methylphenyl] 4-methoxybenzoate
CID 3721113
3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 2880774
(4-acetylphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 917641
(E)-3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 8856238

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-1,1-difluoro-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-4-methoxybenzene?
The IUPAC name of 1-[(3E)-1,1-difluoro-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-4-methoxybenzene (CID 11500240) is 1-[(3E)-1,1-difluoro-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-4-methoxybenzene.
What is the SMILES notation for 1-[(3E)-1,1-difluoro-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-4-methoxybenzene?
The canonical SMILES for 1-[(3E)-1,1-difluoro-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-4-methoxybenzene is COc1ccc(C(/C=C/c2ccc(F)cc2)=C(F)F)cc1.
What is the InChIKey of 1-[(3E)-1,1-difluoro-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-4-methoxybenzene?
The InChIKey is TTWOGPXHMBAJKZ-NYYWCZLTSA-N. The full InChI is InChI=1S/C17H13F3O/c1-21-15-9-5-13(6-10-15)16(17(19)20)11-4-12-2-7-14(18)8-3-12/h2-11H,1H3/b11-4+.
What are the key properties of 1-[(3E)-1,1-difluoro-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-4-methoxybenzene?
1-[(3E)-1,1-difluoro-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-4-methoxybenzene has a molecular weight of 290.28 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-1,1-difluoro-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-4-methoxybenzene is sourced from PubChem (CID 11500240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).