1-[2,3-difluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]phenyl]-4-ethoxy-2,3-difluorobenzene

C27H32F4O — CID 118886065

IUPAC1-[2,3-difluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]phenyl]-4-ethoxy-2,3-difluorobenzene
SMILESCCCC1CCC(/C=C/CCc2ccc(-c3ccc(OCC)c(F)c3F)c(F)c2F)CC1
InChIInChI=1S/C27H32F4O/c1-3-7-18-10-12-19(13-11-18)8-5-6-9-20-14-15-21(25(29)24(20)28)22-16-17-23(32-4-2)27(31)26(22)30/h5,8,14-19H,3-4,6-7,9-13H2,1-2H3/b8-5+
InChIKeyDNYUZUGCQAVWJU-VMPITWQZSA-N
MW448.54 g/mol
LogP8.40
Rot. Bonds9

About 1-[2,3-difluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]phenyl]-4-ethoxy-2,3-difluorobenzene

1-[2,3-difluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]phenyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 118886065) has the molecular formula C27H32F4O and a molecular weight of 448.54 g/mol. Its IUPAC name is 1-[2,3-difluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]phenyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[2,3-difluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]phenyl]-4-ethoxy-2,3-difluorobenzene
PubChem CID118886065
Molecular FormulaC27H32F4O
Molecular Weight448.54 g/mol
Exact Mass448.24
IUPAC Name1-[2,3-difluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]phenyl]-4-ethoxy-2,3-difluorobenzene
SMILESCCCC1CCC(/C=C/CCc2ccc(-c3ccc(OCC)c(F)c3F)c(F)c2F)CC1
InChIInChI=1S/C27H32F4O/c1-3-7-18-10-12-19(13-11-18)8-5-6-9-20-14-15-21(25(29)24(20)28)22-16-17-23(32-4-2)27(31)26(22)30/h5,8,14-19H,3-4,6-7,9-13H2,1-2H3/b8-5+
InChIKeyDNYUZUGCQAVWJU-VMPITWQZSA-N
XLogP8.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene
CID 118886179
2-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]-2,3-difluorophenoxy]methyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967567
1-(cyclobutylmethoxy)-4-[(E)-4-cyclopropylbut-3-enyl]-2,3-difluorobenzene
CID 153282251
2,3-difluoro-1-[3-fluoro-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]phenyl]-4-methoxybenzene
CID 118886119
1-ethoxy-2,3-difluoro-4-[(E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene
CID 20816615
2-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967582
1-ethoxy-2,3-difluoro-4-[2-[4-[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]ethyl]benzene
CID 123495077
1-[(E)-but-2-enoxy]-2,3-difluoro-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]benzene
CID 118886029
1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
CID 59874056
1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)phenyl]benzene
CID 58953404
1-ethoxy-2,3-difluoro-4-[4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexyl]benzene
CID 118886124
1-but-3-enyl-4-[4-[4-(4-ethoxy-2,3-difluorophenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene
CID 77417200

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-difluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]phenyl]-4-ethoxy-2,3-difluorobenzene?
The IUPAC name of 1-[2,3-difluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]phenyl]-4-ethoxy-2,3-difluorobenzene (CID 118886065) is 1-[2,3-difluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]phenyl]-4-ethoxy-2,3-difluorobenzene.
What is the SMILES notation for 1-[2,3-difluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]phenyl]-4-ethoxy-2,3-difluorobenzene?
The canonical SMILES for 1-[2,3-difluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]phenyl]-4-ethoxy-2,3-difluorobenzene is CCCC1CCC(/C=C/CCc2ccc(-c3ccc(OCC)c(F)c3F)c(F)c2F)CC1.
What is the InChIKey of 1-[2,3-difluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]phenyl]-4-ethoxy-2,3-difluorobenzene?
The InChIKey is DNYUZUGCQAVWJU-VMPITWQZSA-N. The full InChI is InChI=1S/C27H32F4O/c1-3-7-18-10-12-19(13-11-18)8-5-6-9-20-14-15-21(25(29)24(20)28)22-16-17-23(32-4-2)27(31)26(22)30/h5,8,14-19H,3-4,6-7,9-13H2,1-2H3/b8-5+.
What are the key properties of 1-[2,3-difluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]phenyl]-4-ethoxy-2,3-difluorobenzene?
1-[2,3-difluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]phenyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 448.54 g/mol, XLogP of 8.40, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-difluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]phenyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 118886065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).