4-butoxy-1-[(E)-1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-2-fluorobenzene

C19H19F3O2 — CID 139790669

IUPAC4-butoxy-1-[(E)-1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-2-fluorobenzene
SMILESCCCCOc1ccc(/C(F)=C(\F)c2ccc(OC)cc2)c(F)c1
InChIInChI=1S/C19H19F3O2/c1-3-4-11-24-15-9-10-16(17(20)12-15)19(22)18(21)13-5-7-14(23-2)8-6-13/h5-10,12H,3-4,11H2,1-2H3/b19-18+
InChIKeyMJRWEPOFZMWBJC-VHEBQXMUSA-N
MW336.35 g/mol
LogP5.78
Rot. Bonds7

About 4-butoxy-1-[(E)-1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-2-fluorobenzene

4-butoxy-1-[(E)-1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-2-fluorobenzene (PubChem CID 139790669) has the molecular formula C19H19F3O2 and a molecular weight of 336.35 g/mol. Its IUPAC name is 4-butoxy-1-[(E)-1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-butoxy-1-[(E)-1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-2-fluorobenzene
PubChem CID139790669
Molecular FormulaC19H19F3O2
Molecular Weight336.35 g/mol
Exact Mass336.13
IUPAC Name4-butoxy-1-[(E)-1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-2-fluorobenzene
SMILESCCCCOc1ccc(/C(F)=C(\F)c2ccc(OC)cc2)c(F)c1
InChIInChI=1S/C19H19F3O2/c1-3-4-11-24-15-9-10-16(17(20)12-15)19(22)18(21)13-5-7-14(23-2)8-6-13/h5-10,12H,3-4,11H2,1-2H3/b19-18+
InChIKeyMJRWEPOFZMWBJC-VHEBQXMUSA-N
XLogP5.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.35
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-butoxy-1-[(E)-1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-2-fluorobenzene 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-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-4-ethoxy-2-fluorobenzene
CID 139790681
1-(4-butoxy-2-fluorophenyl)ethanone
CID 2773433
2-[1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-6-ethoxy-1-fluoronaphthalene
CID 139863205
4-butoxy-2-fluorobenzoate
CID 7015592
methyl 2-fluoro-4-octoxybenzoate
CID 59683755
4-[(E)-1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-1,2-difluorobenzene
CID 139790694
butyl (E)-2,3-difluoro-3-(4-methoxyphenyl)prop-2-enoate
CID 100959749
(4-ethoxyphenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 43561120
3-(2-fluoro-4-nonoxyphenyl)-3-oxopropanoic acid
CID 170887023
2-(dimethylamino)-1-(2-fluoro-4-nonoxyphenyl)ethanone
CID 170896252
2-fluoro-4-hexoxy-1-methylbenzene
CID 58718900
1-methoxy-4-tetradecoxybenzene
CID 91712423

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1-[(E)-1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-2-fluorobenzene?
The IUPAC name of 4-butoxy-1-[(E)-1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-2-fluorobenzene (CID 139790669) is 4-butoxy-1-[(E)-1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-2-fluorobenzene.
What is the SMILES notation for 4-butoxy-1-[(E)-1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-2-fluorobenzene?
The canonical SMILES for 4-butoxy-1-[(E)-1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-2-fluorobenzene is CCCCOc1ccc(/C(F)=C(\F)c2ccc(OC)cc2)c(F)c1.
What is the InChIKey of 4-butoxy-1-[(E)-1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-2-fluorobenzene?
The InChIKey is MJRWEPOFZMWBJC-VHEBQXMUSA-N. The full InChI is InChI=1S/C19H19F3O2/c1-3-4-11-24-15-9-10-16(17(20)12-15)19(22)18(21)13-5-7-14(23-2)8-6-13/h5-10,12H,3-4,11H2,1-2H3/b19-18+.
What are the key properties of 4-butoxy-1-[(E)-1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-2-fluorobenzene?
4-butoxy-1-[(E)-1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-2-fluorobenzene has a molecular weight of 336.35 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1-[(E)-1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-2-fluorobenzene is sourced from PubChem (CID 139790669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).