2-(4-ethoxy-2,3-difluorophenyl)-5-[(1E,3E)-hexa-1,3-dienyl]thiophene

C18H18F2OS — CID 143775738

IUPAC2-(4-ethoxy-2,3-difluorophenyl)-5-[(1E,3E)-hexa-1,3-dienyl]thiophene
SMILESCC/C=C/C=C/c1ccc(-c2ccc(OCC)c(F)c2F)s1
InChIInChI=1S/C18H18F2OS/c1-3-5-6-7-8-13-9-12-16(22-13)14-10-11-15(21-4-2)18(20)17(14)19/h5-12H,3-4H2,1-2H3/b6-5+,8-7+
InChIKeyJEQYCBKTGAPJHH-BSWSSELBSA-N
MW320.40 g/mol
LogP6.07
Rot. Bonds6

About 2-(4-ethoxy-2,3-difluorophenyl)-5-[(1E,3E)-hexa-1,3-dienyl]thiophene

2-(4-ethoxy-2,3-difluorophenyl)-5-[(1E,3E)-hexa-1,3-dienyl]thiophene (PubChem CID 143775738) has the molecular formula C18H18F2OS and a molecular weight of 320.40 g/mol. Its IUPAC name is 2-(4-ethoxy-2,3-difluorophenyl)-5-[(1E,3E)-hexa-1,3-dienyl]thiophene.

Molecular Properties

Compound Name2-(4-ethoxy-2,3-difluorophenyl)-5-[(1E,3E)-hexa-1,3-dienyl]thiophene
PubChem CID143775738
Molecular FormulaC18H18F2OS
Molecular Weight320.40 g/mol
Exact Mass320.10
IUPAC Name2-(4-ethoxy-2,3-difluorophenyl)-5-[(1E,3E)-hexa-1,3-dienyl]thiophene
SMILESCC/C=C/C=C/c1ccc(-c2ccc(OCC)c(F)c2F)s1
InChIInChI=1S/C18H18F2OS/c1-3-5-6-7-8-13-9-12-16(22-13)14-10-11-15(21-4-2)18(20)17(14)19/h5-12H,3-4H2,1-2H3/b6-5+,8-7+
InChIKeyJEQYCBKTGAPJHH-BSWSSELBSA-N
XLogP6.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.40
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-Bis(4-methoxyphenyl)thiophene
CID 3552928
2,5-Bis(2-methoxyphenyl)thiophene
CID 44408693
4-(5-(4-Methoxyphenyl)thiophen-2-yl)phenol
CID 44408738
7-(tert-Butyl)-3,3-dimethyl-5-(thiophen-2-yl)-2,3-dihydrobenzofuran
CID 10850793
3-[(E)-2-(4-methoxyphenyl)ethenyl]thiophene
CID 11820631
2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-thiophen-2-ylthiophene
CID 46850581
2-((5-(4-Methoxyphenyl)thiophen-2-yl)methylene)malononitrile
CID 2740897
7-tert-Butyl-3,3-dimethyl-5-((Z)-2-thiophen-2-yl-vinyl)-2,3-dihydro-benzofuran
CID 44344532
2-[4-(Octyloxy)phenyl]thiophene
CID 18448197
2-[[2-[2-(3-Methoxyphenyl)ethyl]phenoxy]methyl]thiophene
CID 90655459
1-Benzothiophen-6-yl ethyl ether
CID 268617
2-(4-Methoxyphenyl)-3-phenoxy-1-benzothiophene
CID 11163371

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-2,3-difluorophenyl)-5-[(1E,3E)-hexa-1,3-dienyl]thiophene?
The IUPAC name of 2-(4-ethoxy-2,3-difluorophenyl)-5-[(1E,3E)-hexa-1,3-dienyl]thiophene (CID 143775738) is 2-(4-ethoxy-2,3-difluorophenyl)-5-[(1E,3E)-hexa-1,3-dienyl]thiophene.
What is the SMILES notation for 2-(4-ethoxy-2,3-difluorophenyl)-5-[(1E,3E)-hexa-1,3-dienyl]thiophene?
The canonical SMILES for 2-(4-ethoxy-2,3-difluorophenyl)-5-[(1E,3E)-hexa-1,3-dienyl]thiophene is CC/C=C/C=C/c1ccc(-c2ccc(OCC)c(F)c2F)s1.
What is the InChIKey of 2-(4-ethoxy-2,3-difluorophenyl)-5-[(1E,3E)-hexa-1,3-dienyl]thiophene?
The InChIKey is JEQYCBKTGAPJHH-BSWSSELBSA-N. The full InChI is InChI=1S/C18H18F2OS/c1-3-5-6-7-8-13-9-12-16(22-13)14-10-11-15(21-4-2)18(20)17(14)19/h5-12H,3-4H2,1-2H3/b6-5+,8-7+.
What are the key properties of 2-(4-ethoxy-2,3-difluorophenyl)-5-[(1E,3E)-hexa-1,3-dienyl]thiophene?
2-(4-ethoxy-2,3-difluorophenyl)-5-[(1E,3E)-hexa-1,3-dienyl]thiophene has a molecular weight of 320.40 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-2,3-difluorophenyl)-5-[(1E,3E)-hexa-1,3-dienyl]thiophene is sourced from PubChem (CID 143775738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).