1-[2,3-difluoro-4-(7-fluorohept-3-enyl)phenyl]-4-ethoxy-2,3-difluorobenzene

C21H21F5O — CID 123767664

IUPAC1-[2,3-difluoro-4-(7-fluorohept-3-enyl)phenyl]-4-ethoxy-2,3-difluorobenzene
SMILESCCOc1ccc(-c2ccc(CCC=CCCCF)c(F)c2F)c(F)c1F
InChIInChI=1S/C21H21F5O/c1-2-27-17-12-11-16(20(25)21(17)26)15-10-9-14(18(23)19(15)24)8-6-4-3-5-7-13-22/h3-4,9-12H,2,5-8,13H2,1H3
InChIKeyRNIXEKKMWPZDFM-UHFFFAOYSA-N
MW384.39 g/mol
LogP6.55
Rot. Bonds9

About 1-[2,3-difluoro-4-(7-fluorohept-3-enyl)phenyl]-4-ethoxy-2,3-difluorobenzene

1-[2,3-difluoro-4-(7-fluorohept-3-enyl)phenyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 123767664) has the molecular formula C21H21F5O and a molecular weight of 384.39 g/mol. Its IUPAC name is 1-[2,3-difluoro-4-(7-fluorohept-3-enyl)phenyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[2,3-difluoro-4-(7-fluorohept-3-enyl)phenyl]-4-ethoxy-2,3-difluorobenzene
PubChem CID123767664
Molecular FormulaC21H21F5O
Molecular Weight384.39 g/mol
Exact Mass384.15
IUPAC Name1-[2,3-difluoro-4-(7-fluorohept-3-enyl)phenyl]-4-ethoxy-2,3-difluorobenzene
SMILESCCOc1ccc(-c2ccc(CCC=CCCCF)c(F)c2F)c(F)c1F
InChIInChI=1S/C21H21F5O/c1-2-27-17-12-11-16(20(25)21(17)26)15-10-9-14(18(23)19(15)24)8-6-4-3-5-7-13-22/h3-4,9-12H,2,5-8,13H2,1H3
InChIKeyRNIXEKKMWPZDFM-UHFFFAOYSA-N
XLogP6.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.39
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4,6-difluorohex-3-enyl)-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
CID 118320421
1-[2,3-difluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 118886065
1-[4-[4-[[2,3-difluoro-4-[(E)-pent-3-enyl]phenoxy]methyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 88856344
1-[2,3-difluoro-4-[4-[(Z)-12-fluorododec-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 118316648
1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
CID 59874056
1-[3-(2,3-difluoro-4-pent-3-enylphenoxy)-1-fluoropropyl]-4-ethoxy-2,3-difluorobenzene
CID 77385910
1-[2,3-difluoro-4-(2-methoxyethyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 90128779
1-ethoxy-2,3-difluoro-4-[2-[4-(5-fluorohex-4-enyl)phenyl]ethyl]benzene
CID 123410240
1-(cyclohexylidenemethoxymethyl)-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
CID 67434469
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-[4-[4-[[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]-2,3-difluorophenyl]methoxy]cyclohexyl]cyclohexen-1-yl]-4-ethoxy-2,3-difluorobenzene
CID 58453779
1-ethoxy-4-[2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]phenyl]ethyl]-2,3-difluorobenzene
CID 89430735

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-difluoro-4-(7-fluorohept-3-enyl)phenyl]-4-ethoxy-2,3-difluorobenzene?
The IUPAC name of 1-[2,3-difluoro-4-(7-fluorohept-3-enyl)phenyl]-4-ethoxy-2,3-difluorobenzene (CID 123767664) is 1-[2,3-difluoro-4-(7-fluorohept-3-enyl)phenyl]-4-ethoxy-2,3-difluorobenzene.
What is the SMILES notation for 1-[2,3-difluoro-4-(7-fluorohept-3-enyl)phenyl]-4-ethoxy-2,3-difluorobenzene?
The canonical SMILES for 1-[2,3-difluoro-4-(7-fluorohept-3-enyl)phenyl]-4-ethoxy-2,3-difluorobenzene is CCOc1ccc(-c2ccc(CCC=CCCCF)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-[2,3-difluoro-4-(7-fluorohept-3-enyl)phenyl]-4-ethoxy-2,3-difluorobenzene?
The InChIKey is RNIXEKKMWPZDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5O/c1-2-27-17-12-11-16(20(25)21(17)26)15-10-9-14(18(23)19(15)24)8-6-4-3-5-7-13-22/h3-4,9-12H,2,5-8,13H2,1H3.
What are the key properties of 1-[2,3-difluoro-4-(7-fluorohept-3-enyl)phenyl]-4-ethoxy-2,3-difluorobenzene?
1-[2,3-difluoro-4-(7-fluorohept-3-enyl)phenyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 384.39 g/mol, XLogP of 6.55, 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-(7-fluorohept-3-enyl)phenyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 123767664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).