3-[4-[2-but-3-enoxyethoxy(methoxy)methyl]-6-fluorocyclohexa-2,4-dien-1-ylidene]-6-[3,5-difluoro-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-ylidene]-1,5-difluorocyclohexa-1,4-diene

C27H24F8O4 — CID 162567964

IUPAC3-[4-[2-but-3-enoxyethoxy(methoxy)methyl]-6-fluorocyclohexa-2,4-dien-1-ylidene]-6-[3,5-difluoro-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-ylidene]-1,5-difluorocyclohexa-1,4-diene
SMILESC=CCCOCCOC(OC)C1=CC(F)C(=c2cc(F)c(=C3C=C(F)C(OC(F)(F)F)=C(F)C3)c(F)c2)C=C1
InChIInChI=1S/C27H24F8O4/c1-3-4-7-37-8-9-38-26(36-2)15-5-6-18(19(28)10-15)16-11-20(29)24(21(30)12-16)17-13-22(31)25(23(32)14-17)39-27(33,34)35/h3,5-6,10-13,19,26H,1,4,7-9,14H2,2H3/b18-16-,24-17+
InChIKeyYSVMFKPRXDZHTJ-PLWLMNJCSA-N
MW564.47 g/mol
LogP5.66
Rot. Bonds10

About 3-[4-[2-but-3-enoxyethoxy(methoxy)methyl]-6-fluorocyclohexa-2,4-dien-1-ylidene]-6-[3,5-difluoro-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-ylidene]-1,5-difluorocyclohexa-1,4-diene

3-[4-[2-but-3-enoxyethoxy(methoxy)methyl]-6-fluorocyclohexa-2,4-dien-1-ylidene]-6-[3,5-difluoro-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-ylidene]-1,5-difluorocyclohexa-1,4-diene (PubChem CID 162567964) has the molecular formula C27H24F8O4 and a molecular weight of 564.47 g/mol. Its IUPAC name is 3-[4-[2-but-3-enoxyethoxy(methoxy)methyl]-6-fluorocyclohexa-2,4-dien-1-ylidene]-6-[3,5-difluoro-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-ylidene]-1,5-difluorocyclohexa-1,4-diene.

Molecular Properties

Compound Name3-[4-[2-but-3-enoxyethoxy(methoxy)methyl]-6-fluorocyclohexa-2,4-dien-1-ylidene]-6-[3,5-difluoro-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-ylidene]-1,5-difluorocyclohexa-1,4-diene
PubChem CID162567964
Molecular FormulaC27H24F8O4
Molecular Weight564.47 g/mol
Exact Mass564.15
IUPAC Name3-[4-[2-but-3-enoxyethoxy(methoxy)methyl]-6-fluorocyclohexa-2,4-dien-1-ylidene]-6-[3,5-difluoro-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-ylidene]-1,5-difluorocyclohexa-1,4-diene
SMILESC=CCCOCCOC(OC)C1=CC(F)C(=c2cc(F)c(=C3C=C(F)C(OC(F)(F)F)=C(F)C3)c(F)c2)C=C1
InChIInChI=1S/C27H24F8O4/c1-3-4-7-37-8-9-38-26(36-2)15-5-6-18(19(28)10-15)16-11-20(29)24(21(30)12-16)17-13-22(31)25(23(32)14-17)39-27(33,34)35/h3,5-6,10-13,19,26H,1,4,7-9,14H2,2H3/b18-16-,24-17+
InChIKeyYSVMFKPRXDZHTJ-PLWLMNJCSA-N
XLogP5.66
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.47
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-but-3-enoxyethoxy(methoxy)methyl]-6-fluorocyclohexa-2,4-dien-1-ylidene]-6-[3,5-difluoro-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-ylidene]-1,5-difluorocyclohexa-1,4-diene?
The IUPAC name of 3-[4-[2-but-3-enoxyethoxy(methoxy)methyl]-6-fluorocyclohexa-2,4-dien-1-ylidene]-6-[3,5-difluoro-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-ylidene]-1,5-difluorocyclohexa-1,4-diene (CID 162567964) is 3-[4-[2-but-3-enoxyethoxy(methoxy)methyl]-6-fluorocyclohexa-2,4-dien-1-ylidene]-6-[3,5-difluoro-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-ylidene]-1,5-difluorocyclohexa-1,4-diene.
What is the SMILES notation for 3-[4-[2-but-3-enoxyethoxy(methoxy)methyl]-6-fluorocyclohexa-2,4-dien-1-ylidene]-6-[3,5-difluoro-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-ylidene]-1,5-difluorocyclohexa-1,4-diene?
The canonical SMILES for 3-[4-[2-but-3-enoxyethoxy(methoxy)methyl]-6-fluorocyclohexa-2,4-dien-1-ylidene]-6-[3,5-difluoro-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-ylidene]-1,5-difluorocyclohexa-1,4-diene is C=CCCOCCOC(OC)C1=CC(F)C(=c2cc(F)c(=C3C=C(F)C(OC(F)(F)F)=C(F)C3)c(F)c2)C=C1.
What is the InChIKey of 3-[4-[2-but-3-enoxyethoxy(methoxy)methyl]-6-fluorocyclohexa-2,4-dien-1-ylidene]-6-[3,5-difluoro-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-ylidene]-1,5-difluorocyclohexa-1,4-diene?
The InChIKey is YSVMFKPRXDZHTJ-PLWLMNJCSA-N. The full InChI is InChI=1S/C27H24F8O4/c1-3-4-7-37-8-9-38-26(36-2)15-5-6-18(19(28)10-15)16-11-20(29)24(21(30)12-16)17-13-22(31)25(23(32)14-17)39-27(33,34)35/h3,5-6,10-13,19,26H,1,4,7-9,14H2,2H3/b18-16-,24-17+.
What are the key properties of 3-[4-[2-but-3-enoxyethoxy(methoxy)methyl]-6-fluorocyclohexa-2,4-dien-1-ylidene]-6-[3,5-difluoro-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-ylidene]-1,5-difluorocyclohexa-1,4-diene?
3-[4-[2-but-3-enoxyethoxy(methoxy)methyl]-6-fluorocyclohexa-2,4-dien-1-ylidene]-6-[3,5-difluoro-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-ylidene]-1,5-difluorocyclohexa-1,4-diene has a molecular weight of 564.47 g/mol, XLogP of 5.66, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-but-3-enoxyethoxy(methoxy)methyl]-6-fluorocyclohexa-2,4-dien-1-ylidene]-6-[3,5-difluoro-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-ylidene]-1,5-difluorocyclohexa-1,4-diene is sourced from PubChem (CID 162567964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).