4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-1-[4-[(E)-pent-3-enyl]cyclohexyl]benzene

C30H33F3O — CID 143772456

IUPAC4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-1-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
SMILESC/C=C/CCC1CCC(c2ccc(-c3ccc(C4=CC=C(OC)C(F)C4F)cc3)cc2F)CC1
InChIInChI=1S/C30H33F3O/c1-3-4-5-6-20-7-9-22(10-8-20)25-16-15-24(19-27(25)31)21-11-13-23(14-12-21)26-17-18-28(34-2)30(33)29(26)32/h3-4,11-20,22,29-30H,5-10H2,1-2H3/b4-3+
InChIKeyIHTLBNQHHKCLBN-ONEGZZNKSA-N
MW466.59 g/mol
LogP8.73
Rot. Bonds7

About 4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-1-[4-[(E)-pent-3-enyl]cyclohexyl]benzene

4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-1-[4-[(E)-pent-3-enyl]cyclohexyl]benzene (PubChem CID 143772456) has the molecular formula C30H33F3O and a molecular weight of 466.59 g/mol. Its IUPAC name is 4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-1-[4-[(E)-pent-3-enyl]cyclohexyl]benzene.

Molecular Properties

Compound Name4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-1-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
PubChem CID143772456
Molecular FormulaC30H33F3O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC Name4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-1-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
SMILESC/C=C/CCC1CCC(c2ccc(-c3ccc(C4=CC=C(OC)C(F)C4F)cc3)cc2F)CC1
InChIInChI=1S/C30H33F3O/c1-3-4-5-6-20-7-9-22(10-8-20)25-16-15-24(19-27(25)31)21-11-13-23(14-12-21)26-17-18-28(34-2)30(33)29(26)32/h3-4,11-20,22,29-30H,5-10H2,1-2H3/b4-3+
InChIKeyIHTLBNQHHKCLBN-ONEGZZNKSA-N
XLogP8.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 58.73
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

2-[2-fluoro-4-(4-methoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867684
2,3-difluoro-1-[4-[3-fluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 77343540
1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]benzene
CID 67738001
1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluorobenzene
CID 143772562
2-fluoro-1-[4-[2-[4-(fluoromethyl)cyclohexyl]ethyl]cyclohexyl]-4-(4-methylphenyl)benzene
CID 21265203
2,3-difluoro-1-[4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-3-enylbenzene
CID 77343545
1-methoxy-2,3-dimethyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
CID 59288378
1-methyl-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene
CID 18341909
4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-1-(4-ethenylcyclohexen-1-yl)-2-fluorobenzene
CID 143773049
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
CID 67730829
2-[4-(3,4-difluorophenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867612
2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]-1-(4-pentoxycyclohexyl)benzene
CID 139749316

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-1-[4-[(E)-pent-3-enyl]cyclohexyl]benzene?
The IUPAC name of 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) is 4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-1-[4-[(E)-pent-3-enyl]cyclohexyl]benzene.
What is the SMILES notation for 4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-1-[4-[(E)-pent-3-enyl]cyclohexyl]benzene?
The canonical SMILES for 4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-1-[4-[(E)-pent-3-enyl]cyclohexyl]benzene is C/C=C/CCC1CCC(c2ccc(-c3ccc(C4=CC=C(OC)C(F)C4F)cc3)cc2F)CC1.
What is the InChIKey of 4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-1-[4-[(E)-pent-3-enyl]cyclohexyl]benzene?
The InChIKey is IHTLBNQHHKCLBN-ONEGZZNKSA-N. The full InChI is InChI=1S/C30H33F3O/c1-3-4-5-6-20-7-9-22(10-8-20)25-16-15-24(19-27(25)31)21-11-13-23(14-12-21)26-17-18-28(34-2)30(33)29(26)32/h3-4,11-20,22,29-30H,5-10H2,1-2H3/b4-3+.
What are the key properties of 4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-1-[4-[(E)-pent-3-enyl]cyclohexyl]benzene?
4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-1-[4-[(E)-pent-3-enyl]cyclohexyl]benzene has a molecular weight of 466.59 g/mol, XLogP of 8.73, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-1-[4-[(E)-pent-3-enyl]cyclohexyl]benzene is sourced from PubChem (CID 143772456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).