1-[(E)-but-2-enoxy]-4-butoxy-2,3-difluorobenzene

C14H18F2O2 — CID 170380762

IUPAC1-[(E)-but-2-enoxy]-4-butoxy-2,3-difluorobenzene
SMILESC/C=C/COc1ccc(OCCCC)c(F)c1F
InChIInChI=1S/C14H18F2O2/c1-3-5-9-17-11-7-8-12(14(16)13(11)15)18-10-6-4-2/h3,5,7-8H,4,6,9-10H2,1-2H3/b5-3+
InChIKeyUJNAUZZWKLKVBQ-HWKANZROSA-N
MW256.29 g/mol
LogP4.10
Rot. Bonds7

About 1-[(E)-but-2-enoxy]-4-butoxy-2,3-difluorobenzene

1-[(E)-but-2-enoxy]-4-butoxy-2,3-difluorobenzene (PubChem CID 170380762) has the molecular formula C14H18F2O2 and a molecular weight of 256.29 g/mol. Its IUPAC name is 1-[(E)-but-2-enoxy]-4-butoxy-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[(E)-but-2-enoxy]-4-butoxy-2,3-difluorobenzene
PubChem CID170380762
Molecular FormulaC14H18F2O2
Molecular Weight256.29 g/mol
Exact Mass256.13
IUPAC Name1-[(E)-but-2-enoxy]-4-butoxy-2,3-difluorobenzene
SMILESC/C=C/COc1ccc(OCCCC)c(F)c1F
InChIInChI=1S/C14H18F2O2/c1-3-5-9-17-11-7-8-12(14(16)13(11)15)18-10-6-4-2/h3,5,7-8H,4,6,9-10H2,1-2H3/b5-3+
InChIKeyUJNAUZZWKLKVBQ-HWKANZROSA-N
XLogP4.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(E)-but-2-enoxy]-4-butoxy-2,3-difluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butoxy-2,3-difluoro-4-[(Z)-pent-2-enoxy]benzene
CID 126583756
1-butoxy-2,3-difluoro-4-methoxybenzene
CID 118933366
1-butoxy-2,3,4-trifluorobenzene
CID 53441447
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
1-butoxy-2,3-difluoro-4-(3-methylbutoxy)benzene
CID 170380825
(4-but-2-enoxy-2,3-difluorophenyl)boronic acid
CID 175240285
1-butoxy-2,3-difluoro-4-(4-fluorobutoxy)benzene
CID 153282559
1-butoxy-2,3-difluoro-4-heptoxybenzene;1-butoxy-2,3-difluoro-4-hexoxybenzene;1-butoxy-2,3-difluoro-4-octoxybenzene;1-butoxy-2,3-difluoro-4-pentoxybenzene;2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene
CID 159048658
2-butoxy-7-ethoxy-1,8-difluoro-9H-fluorene
CID 12067450
bis(1-butoxy-2,3-difluoro-4-methylbenzene);bis(2,3-difluoro-1-hexoxy-4-methylbenzene);bis(2,3-difluoro-1-methyl-4-pentoxybenzene);bis(2,3-difluoro-1-methyl-4-propoxybenzene)
CID 162113743
2,3-difluoro-1-[3-(4-pentylcyclohexyl)prop-2-enoxy]-4-propoxybenzene
CID 57031515
1-[(E)-but-2-enoxy]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 134358461

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enoxy]-4-butoxy-2,3-difluorobenzene?
The IUPAC name of 1-[(E)-but-2-enoxy]-4-butoxy-2,3-difluorobenzene (CID 170380762) is 1-[(E)-but-2-enoxy]-4-butoxy-2,3-difluorobenzene.
What is the SMILES notation for 1-[(E)-but-2-enoxy]-4-butoxy-2,3-difluorobenzene?
The canonical SMILES for 1-[(E)-but-2-enoxy]-4-butoxy-2,3-difluorobenzene is C/C=C/COc1ccc(OCCCC)c(F)c1F.
What is the InChIKey of 1-[(E)-but-2-enoxy]-4-butoxy-2,3-difluorobenzene?
The InChIKey is UJNAUZZWKLKVBQ-HWKANZROSA-N. The full InChI is InChI=1S/C14H18F2O2/c1-3-5-9-17-11-7-8-12(14(16)13(11)15)18-10-6-4-2/h3,5,7-8H,4,6,9-10H2,1-2H3/b5-3+.
What are the key properties of 1-[(E)-but-2-enoxy]-4-butoxy-2,3-difluorobenzene?
1-[(E)-but-2-enoxy]-4-butoxy-2,3-difluorobenzene has a molecular weight of 256.29 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enoxy]-4-butoxy-2,3-difluorobenzene is sourced from PubChem (CID 170380762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).