1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluorobenzene

C29H29F3O — CID 143772562

IUPAC1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluorobenzene
SMILESC=CCCC1CC=C(c2ccc(-c3ccc(C4=CC=C(OC)C(F)C4F)cc3)cc2F)CC1
InChIInChI=1S/C29H29F3O/c1-3-4-5-19-6-8-21(9-7-19)24-15-14-23(18-26(24)30)20-10-12-22(13-11-20)25-16-17-27(33-2)29(32)28(25)31/h3,8,10-19,28-29H,1,4-7,9H2,2H3
InChIKeyYYCCVDZTFJHBKI-UHFFFAOYSA-N
MW450.54 g/mol
LogP8.25
Rot. Bonds7

About 1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluorobenzene

1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluorobenzene (PubChem CID 143772562) has the molecular formula C29H29F3O and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluorobenzene
PubChem CID143772562
Molecular FormulaC29H29F3O
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluorobenzene
SMILESC=CCCC1CC=C(c2ccc(-c3ccc(C4=CC=C(OC)C(F)C4F)cc3)cc2F)CC1
InChIInChI=1S/C29H29F3O/c1-3-4-5-19-6-8-21(9-7-19)24-15-14-23(18-26(24)30)20-10-12-22(13-11-20)25-16-17-27(33-2)29(32)28(25)31/h3,8,10-19,28-29H,1,4-7,9H2,2H3
InChIKeyYYCCVDZTFJHBKI-UHFFFAOYSA-N
XLogP8.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 58.25
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

4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-1-(4-ethenylcyclohexen-1-yl)-2-fluorobenzene
CID 143773049
1-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 67731705
2-[4-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88571641
1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67732064
4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-1-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
CID 143772456
1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 67739727
2-[4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-5-ethenyl-1,3-dioxane
CID 143773092
1-[4-[(E)-2-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexen-1-yl]-2-fluoro-4-methoxybenzene
CID 143909383
1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-nonoxybenzene
CID 67739766
2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene
CID 67731697
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-propoxybenzene
CID 67731464
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-pent-4-enylbenzene
CID 67731374

Frequently Asked Questions

What is the IUPAC name of 1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluorobenzene?
The IUPAC name of 1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluorobenzene (CID 143772562) is 1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluorobenzene.
What is the SMILES notation for 1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluorobenzene?
The canonical SMILES for 1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluorobenzene is C=CCCC1CC=C(c2ccc(-c3ccc(C4=CC=C(OC)C(F)C4F)cc3)cc2F)CC1.
What is the InChIKey of 1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluorobenzene?
The InChIKey is YYCCVDZTFJHBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3O/c1-3-4-5-19-6-8-21(9-7-19)24-15-14-23(18-26(24)30)20-10-12-22(13-11-20)25-16-17-27(33-2)29(32)28(25)31/h3,8,10-19,28-29H,1,4-7,9H2,2H3.
What are the key properties of 1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluorobenzene?
1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluorobenzene has a molecular weight of 450.54 g/mol, XLogP of 8.25, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluorobenzene is sourced from PubChem (CID 143772562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).