2-[[4-[(2Z,4Z)-2,3-difluoro-4-(4-methoxycyclohexyl)hepta-2,4,6-trienyl]cyclohexyl]methoxy]-3-fluoro-5-methoxycyclohexa-1,3-diene

C28H39F3O3 — CID 88953658

IUPAC2-[[4-[(2Z,4Z)-2,3-difluoro-4-(4-methoxycyclohexyl)hepta-2,4,6-trienyl]cyclohexyl]methoxy]-3-fluoro-5-methoxycyclohexa-1,3-diene
SMILESC=C/C=C(C(\F)=C(\F)CC1CCC(COC2=CCC(OC)C=C2F)CC1)/C1CCC(OC)CC1
InChIInChI=1S/C28H39F3O3/c1-4-5-24(21-10-12-22(32-2)13-11-21)28(31)26(30)16-19-6-8-20(9-7-19)18-34-27-15-14-23(33-3)17-25(27)29/h4-5,15,17,19-23H,1,6-14,16,18H2,2-3H3/b24-5-,28-26-
InChIKeyGPEBZSNWGWJCDH-RWXPECSJSA-N
MW480.61 g/mol
LogP7.82
Rot. Bonds10

About 2-[[4-[(2Z,4Z)-2,3-difluoro-4-(4-methoxycyclohexyl)hepta-2,4,6-trienyl]cyclohexyl]methoxy]-3-fluoro-5-methoxycyclohexa-1,3-diene

2-[[4-[(2Z,4Z)-2,3-difluoro-4-(4-methoxycyclohexyl)hepta-2,4,6-trienyl]cyclohexyl]methoxy]-3-fluoro-5-methoxycyclohexa-1,3-diene (PubChem CID 88953658) has the molecular formula C28H39F3O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-[[4-[(2Z,4Z)-2,3-difluoro-4-(4-methoxycyclohexyl)hepta-2,4,6-trienyl]cyclohexyl]methoxy]-3-fluoro-5-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[[4-[(2Z,4Z)-2,3-difluoro-4-(4-methoxycyclohexyl)hepta-2,4,6-trienyl]cyclohexyl]methoxy]-3-fluoro-5-methoxycyclohexa-1,3-diene
PubChem CID88953658
Molecular FormulaC28H39F3O3
Molecular Weight480.61 g/mol
Exact Mass480.29
IUPAC Name2-[[4-[(2Z,4Z)-2,3-difluoro-4-(4-methoxycyclohexyl)hepta-2,4,6-trienyl]cyclohexyl]methoxy]-3-fluoro-5-methoxycyclohexa-1,3-diene
SMILESC=C/C=C(C(\F)=C(\F)CC1CCC(COC2=CCC(OC)C=C2F)CC1)/C1CCC(OC)CC1
InChIInChI=1S/C28H39F3O3/c1-4-5-24(21-10-12-22(32-2)13-11-21)28(31)26(30)16-19-6-8-20(9-7-19)18-34-27-15-14-23(33-3)17-25(27)29/h4-5,15,17,19-23H,1,6-14,16,18H2,2-3H3/b24-5-,28-26-
InChIKeyGPEBZSNWGWJCDH-RWXPECSJSA-N
XLogP7.82
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[4-[(2Z,4Z)-2,3-difluoro-4-(4-methoxycyclohexyl)hepta-2,4,6-trienyl]cyclohexyl]methoxy]-3-fluoro-5-methoxycyclohexa-1,3-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2Z,4Z)-2,3-difluoro-4-(4-methoxycyclohexyl)hepta-2,4,6-trienyl]cyclohexyl]methoxy]-3-fluoro-5-methoxycyclohexa-1,3-diene?
The IUPAC name of 2-[[4-[(2Z,4Z)-2,3-difluoro-4-(4-methoxycyclohexyl)hepta-2,4,6-trienyl]cyclohexyl]methoxy]-3-fluoro-5-methoxycyclohexa-1,3-diene (CID 88953658) is 2-[[4-[(2Z,4Z)-2,3-difluoro-4-(4-methoxycyclohexyl)hepta-2,4,6-trienyl]cyclohexyl]methoxy]-3-fluoro-5-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 2-[[4-[(2Z,4Z)-2,3-difluoro-4-(4-methoxycyclohexyl)hepta-2,4,6-trienyl]cyclohexyl]methoxy]-3-fluoro-5-methoxycyclohexa-1,3-diene?
The canonical SMILES for 2-[[4-[(2Z,4Z)-2,3-difluoro-4-(4-methoxycyclohexyl)hepta-2,4,6-trienyl]cyclohexyl]methoxy]-3-fluoro-5-methoxycyclohexa-1,3-diene is C=C/C=C(C(\F)=C(\F)CC1CCC(COC2=CCC(OC)C=C2F)CC1)/C1CCC(OC)CC1.
What is the InChIKey of 2-[[4-[(2Z,4Z)-2,3-difluoro-4-(4-methoxycyclohexyl)hepta-2,4,6-trienyl]cyclohexyl]methoxy]-3-fluoro-5-methoxycyclohexa-1,3-diene?
The InChIKey is GPEBZSNWGWJCDH-RWXPECSJSA-N. The full InChI is InChI=1S/C28H39F3O3/c1-4-5-24(21-10-12-22(32-2)13-11-21)28(31)26(30)16-19-6-8-20(9-7-19)18-34-27-15-14-23(33-3)17-25(27)29/h4-5,15,17,19-23H,1,6-14,16,18H2,2-3H3/b24-5-,28-26-.
What are the key properties of 2-[[4-[(2Z,4Z)-2,3-difluoro-4-(4-methoxycyclohexyl)hepta-2,4,6-trienyl]cyclohexyl]methoxy]-3-fluoro-5-methoxycyclohexa-1,3-diene?
2-[[4-[(2Z,4Z)-2,3-difluoro-4-(4-methoxycyclohexyl)hepta-2,4,6-trienyl]cyclohexyl]methoxy]-3-fluoro-5-methoxycyclohexa-1,3-diene has a molecular weight of 480.61 g/mol, XLogP of 7.82, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2Z,4Z)-2,3-difluoro-4-(4-methoxycyclohexyl)hepta-2,4,6-trienyl]cyclohexyl]methoxy]-3-fluoro-5-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 88953658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).