1-ethoxy-2,3-difluoro-4-[4-[4-(4-pent-3-enylcyclohex-3-en-1-yl)but-3-enyl]phenyl]benzene

C29H34F2O — CID 77417259

IUPAC1-ethoxy-2,3-difluoro-4-[4-[4-(4-pent-3-enylcyclohex-3-en-1-yl)but-3-enyl]phenyl]benzene
SMILESCC=CCCC1=CCC(C=CCCc2ccc(-c3ccc(OCC)c(F)c3F)cc2)CC1
InChIInChI=1S/C29H34F2O/c1-3-5-6-9-22-12-14-23(15-13-22)10-7-8-11-24-16-18-25(19-17-24)26-20-21-27(32-4-2)29(31)28(26)30/h3,5,7,10,12,16-21,23H,4,6,8-9,11,13-15H2,1-2H3
InChIKeyDVPZLHDPJJZPKI-UHFFFAOYSA-N
MW436.59 g/mol
LogP8.60
Rot. Bonds10

About 1-ethoxy-2,3-difluoro-4-[4-[4-(4-pent-3-enylcyclohex-3-en-1-yl)but-3-enyl]phenyl]benzene

1-ethoxy-2,3-difluoro-4-[4-[4-(4-pent-3-enylcyclohex-3-en-1-yl)but-3-enyl]phenyl]benzene (PubChem CID 77417259) has the molecular formula C29H34F2O and a molecular weight of 436.59 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[4-[4-(4-pent-3-enylcyclohex-3-en-1-yl)but-3-enyl]phenyl]benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-[4-[4-(4-pent-3-enylcyclohex-3-en-1-yl)but-3-enyl]phenyl]benzene
PubChem CID77417259
Molecular FormulaC29H34F2O
Molecular Weight436.59 g/mol
Exact Mass436.26
IUPAC Name1-ethoxy-2,3-difluoro-4-[4-[4-(4-pent-3-enylcyclohex-3-en-1-yl)but-3-enyl]phenyl]benzene
SMILESCC=CCCC1=CCC(C=CCCc2ccc(-c3ccc(OCC)c(F)c3F)cc2)CC1
InChIInChI=1S/C29H34F2O/c1-3-5-6-9-22-12-14-23(15-13-22)10-7-8-11-24-16-18-25(19-17-24)26-20-21-27(32-4-2)29(31)28(26)30/h3,5,7,10,12,16-21,23H,4,6,8-9,11,13-15H2,1-2H3
InChIKeyDVPZLHDPJJZPKI-UHFFFAOYSA-N
XLogP8.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 58.60
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-(4-methylcyclohexyl)but-3-enyl]phenyl]benzene
CID 77417109
1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene
CID 77417289
2,3-difluoro-1-methoxy-4-[4-[4-[4-(4-propylphenyl)phenyl]but-1-enyl]cyclohexen-1-yl]benzene
CID 77417280
1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607362
2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]phenyl]ethyl]-5-[(E)-prop-1-enyl]oxane
CID 58535779
2,3-difluoro-1-[4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-propoxybenzene
CID 77417347
2,3-difluoro-1-hexoxy-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene
CID 77417292
1-[4-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607090
1-[2,3-difluoro-4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 77417365
2-chloro-1-ethoxy-3-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexen-1-yl]benzene
CID 59257118
1-ethoxy-2,3-difluoro-4-[4-(4-fluoropent-3-enyl)phenyl]benzene
CID 118320446
1-[4-[2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730875

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[4-(4-pent-3-enylcyclohex-3-en-1-yl)but-3-enyl]phenyl]benzene?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[4-(4-pent-3-enylcyclohex-3-en-1-yl)but-3-enyl]phenyl]benzene (CID 77417259) is 1-ethoxy-2,3-difluoro-4-[4-[4-(4-pent-3-enylcyclohex-3-en-1-yl)but-3-enyl]phenyl]benzene.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[4-[4-(4-pent-3-enylcyclohex-3-en-1-yl)but-3-enyl]phenyl]benzene?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[4-[4-(4-pent-3-enylcyclohex-3-en-1-yl)but-3-enyl]phenyl]benzene is CC=CCCC1=CCC(C=CCCc2ccc(-c3ccc(OCC)c(F)c3F)cc2)CC1.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[4-[4-(4-pent-3-enylcyclohex-3-en-1-yl)but-3-enyl]phenyl]benzene?
The InChIKey is DVPZLHDPJJZPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2O/c1-3-5-6-9-22-12-14-23(15-13-22)10-7-8-11-24-16-18-25(19-17-24)26-20-21-27(32-4-2)29(31)28(26)30/h3,5,7,10,12,16-21,23H,4,6,8-9,11,13-15H2,1-2H3.
What are the key properties of 1-ethoxy-2,3-difluoro-4-[4-[4-(4-pent-3-enylcyclohex-3-en-1-yl)but-3-enyl]phenyl]benzene?
1-ethoxy-2,3-difluoro-4-[4-[4-(4-pent-3-enylcyclohex-3-en-1-yl)but-3-enyl]phenyl]benzene has a molecular weight of 436.59 g/mol, XLogP of 8.60, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-difluoro-4-[4-[4-(4-pent-3-enylcyclohex-3-en-1-yl)but-3-enyl]phenyl]benzene is sourced from PubChem (CID 77417259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).