3-[4-[(4Z,6Z)-6-(4-ethenylcyclohexa-2,4-dien-1-yl)-4,5-difluoronona-4,6,8-trienyl]cyclohexen-1-yl]-1,2-difluoro-6-methoxycyclohexa-1,3-diene

C30H34F4O — CID 88953411

IUPAC3-[4-[(4Z,6Z)-6-(4-ethenylcyclohexa-2,4-dien-1-yl)-4,5-difluoronona-4,6,8-trienyl]cyclohexen-1-yl]-1,2-difluoro-6-methoxycyclohexa-1,3-diene
SMILESC=C/C=C(C(\F)=C(\F)CCCC1CC=C(C2=CCC(OC)C(F)=C2F)CC1)/C1C=CC(C=C)=CC1
InChIInChI=1S/C30H34F4O/c1-4-7-24(22-14-10-20(5-2)11-15-22)28(32)26(31)9-6-8-21-12-16-23(17-13-21)25-18-19-27(35-3)30(34)29(25)33/h4-5,7,10-11,14,16,18,21-22,27H,1-2,6,8-9,12-13,15,17,19H2,3H3/b24-7-,28-26-
InChIKeySIVJLRZFOFODOI-GEBOEUAKSA-N
MW486.59 g/mol
LogP9.33
Rot. Bonds10

About 3-[4-[(4Z,6Z)-6-(4-ethenylcyclohexa-2,4-dien-1-yl)-4,5-difluoronona-4,6,8-trienyl]cyclohexen-1-yl]-1,2-difluoro-6-methoxycyclohexa-1,3-diene

3-[4-[(4Z,6Z)-6-(4-ethenylcyclohexa-2,4-dien-1-yl)-4,5-difluoronona-4,6,8-trienyl]cyclohexen-1-yl]-1,2-difluoro-6-methoxycyclohexa-1,3-diene (PubChem CID 88953411) has the molecular formula C30H34F4O and a molecular weight of 486.59 g/mol. Its IUPAC name is 3-[4-[(4Z,6Z)-6-(4-ethenylcyclohexa-2,4-dien-1-yl)-4,5-difluoronona-4,6,8-trienyl]cyclohexen-1-yl]-1,2-difluoro-6-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name3-[4-[(4Z,6Z)-6-(4-ethenylcyclohexa-2,4-dien-1-yl)-4,5-difluoronona-4,6,8-trienyl]cyclohexen-1-yl]-1,2-difluoro-6-methoxycyclohexa-1,3-diene
PubChem CID88953411
Molecular FormulaC30H34F4O
Molecular Weight486.59 g/mol
Exact Mass486.25
IUPAC Name3-[4-[(4Z,6Z)-6-(4-ethenylcyclohexa-2,4-dien-1-yl)-4,5-difluoronona-4,6,8-trienyl]cyclohexen-1-yl]-1,2-difluoro-6-methoxycyclohexa-1,3-diene
SMILESC=C/C=C(C(\F)=C(\F)CCCC1CC=C(C2=CCC(OC)C(F)=C2F)CC1)/C1C=CC(C=C)=CC1
InChIInChI=1S/C30H34F4O/c1-4-7-24(22-14-10-20(5-2)11-15-22)28(32)26(31)9-6-8-21-12-16-23(17-13-21)25-18-19-27(35-3)30(34)29(25)33/h4-5,7,10-11,14,16,18,21-22,27H,1-2,6,8-9,12-13,15,17,19H2,3H3/b24-7-,28-26-
InChIKeySIVJLRZFOFODOI-GEBOEUAKSA-N
XLogP9.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[4-[(4Z,6Z)-6-(4-ethenylcyclohexa-2,4-dien-1-yl)-4,5-difluoronona-4,6,8-trienyl]cyclohexen-1-yl]-1,2-difluoro-6-methoxycyclohexa-1,3-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4Z,6Z)-6-(4-ethenylcyclohexa-2,4-dien-1-yl)-4,5-difluoronona-4,6,8-trienyl]cyclohexen-1-yl]-1,2-difluoro-6-methoxycyclohexa-1,3-diene?
The IUPAC name of 3-[4-[(4Z,6Z)-6-(4-ethenylcyclohexa-2,4-dien-1-yl)-4,5-difluoronona-4,6,8-trienyl]cyclohexen-1-yl]-1,2-difluoro-6-methoxycyclohexa-1,3-diene (CID 88953411) is 3-[4-[(4Z,6Z)-6-(4-ethenylcyclohexa-2,4-dien-1-yl)-4,5-difluoronona-4,6,8-trienyl]cyclohexen-1-yl]-1,2-difluoro-6-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 3-[4-[(4Z,6Z)-6-(4-ethenylcyclohexa-2,4-dien-1-yl)-4,5-difluoronona-4,6,8-trienyl]cyclohexen-1-yl]-1,2-difluoro-6-methoxycyclohexa-1,3-diene?
The canonical SMILES for 3-[4-[(4Z,6Z)-6-(4-ethenylcyclohexa-2,4-dien-1-yl)-4,5-difluoronona-4,6,8-trienyl]cyclohexen-1-yl]-1,2-difluoro-6-methoxycyclohexa-1,3-diene is C=C/C=C(C(\F)=C(\F)CCCC1CC=C(C2=CCC(OC)C(F)=C2F)CC1)/C1C=CC(C=C)=CC1.
What is the InChIKey of 3-[4-[(4Z,6Z)-6-(4-ethenylcyclohexa-2,4-dien-1-yl)-4,5-difluoronona-4,6,8-trienyl]cyclohexen-1-yl]-1,2-difluoro-6-methoxycyclohexa-1,3-diene?
The InChIKey is SIVJLRZFOFODOI-GEBOEUAKSA-N. The full InChI is InChI=1S/C30H34F4O/c1-4-7-24(22-14-10-20(5-2)11-15-22)28(32)26(31)9-6-8-21-12-16-23(17-13-21)25-18-19-27(35-3)30(34)29(25)33/h4-5,7,10-11,14,16,18,21-22,27H,1-2,6,8-9,12-13,15,17,19H2,3H3/b24-7-,28-26-.
What are the key properties of 3-[4-[(4Z,6Z)-6-(4-ethenylcyclohexa-2,4-dien-1-yl)-4,5-difluoronona-4,6,8-trienyl]cyclohexen-1-yl]-1,2-difluoro-6-methoxycyclohexa-1,3-diene?
3-[4-[(4Z,6Z)-6-(4-ethenylcyclohexa-2,4-dien-1-yl)-4,5-difluoronona-4,6,8-trienyl]cyclohexen-1-yl]-1,2-difluoro-6-methoxycyclohexa-1,3-diene has a molecular weight of 486.59 g/mol, XLogP of 9.33, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4Z,6Z)-6-(4-ethenylcyclohexa-2,4-dien-1-yl)-4,5-difluoronona-4,6,8-trienyl]cyclohexen-1-yl]-1,2-difluoro-6-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 88953411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).