2-(4-butylphenyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane

C24H34F2O3 — CID 143889711

IUPAC2-(4-butylphenyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane
SMILESCCCCc1ccc(C2CCC(OC/C(CC)=C(F)/C(F)=C(\C)OC)CO2)cc1
InChIInChI=1S/C24H34F2O3/c1-5-7-8-18-9-11-20(12-10-18)22-14-13-21(16-29-22)28-15-19(6-2)24(26)23(25)17(3)27-4/h9-12,21-22H,5-8,13-16H2,1-4H3/b23-17-,24-19-
InChIKeyXEPHFAXOVQAVRY-DFLNSMJDSA-N
MW408.53 g/mol
LogP6.75
Rot. Bonds10

About 2-(4-butylphenyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane

2-(4-butylphenyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane (PubChem CID 143889711) has the molecular formula C24H34F2O3 and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-(4-butylphenyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane.

Molecular Properties

Compound Name2-(4-butylphenyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane
PubChem CID143889711
Molecular FormulaC24H34F2O3
Molecular Weight408.53 g/mol
Exact Mass408.25
IUPAC Name2-(4-butylphenyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane
SMILESCCCCc1ccc(C2CCC(OC/C(CC)=C(F)/C(F)=C(\C)OC)CO2)cc1
InChIInChI=1S/C24H34F2O3/c1-5-7-8-18-9-11-20(12-10-18)22-14-13-21(16-29-22)28-15-19(6-2)24(26)23(25)17(3)27-4/h9-12,21-22H,5-8,13-16H2,1-4H3/b23-17-,24-19-
InChIKeyXEPHFAXOVQAVRY-DFLNSMJDSA-N
XLogP6.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.53
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-pentylphenyl)oxane
CID 143889555
2-(4-ethylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane;propane
CID 143889501
5-(4-ethenylphenyl)-2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane
CID 143889630
2-(4-heptylphenyl)-5-hexyloxane
CID 21247717
5-heptyl-2-(4-heptylphenyl)oxane
CID 21247546
2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-pentylcyclohexyl)oxane
CID 143889328
2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-pentylcyclohexyl)oxane;propane
CID 143889327
2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]-5-(4-propylcyclohexyl)oxane;propane
CID 143889653
(2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-propyl-1,4-dioxane
CID 54058550
(2S,5R)-2-[4-(4-butylphenyl)phenyl]-5-hexyl-1,4-dioxane
CID 70419259
(2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-heptyl-1,4-dioxane
CID 54258152
5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]phenyl]-2-ethyloxane
CID 143889577

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane?
The IUPAC name of 2-(4-butylphenyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane (CID 143889711) is 2-(4-butylphenyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane.
What is the SMILES notation for 2-(4-butylphenyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane?
The canonical SMILES for 2-(4-butylphenyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane is CCCCc1ccc(C2CCC(OC/C(CC)=C(F)/C(F)=C(\C)OC)CO2)cc1.
What is the InChIKey of 2-(4-butylphenyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane?
The InChIKey is XEPHFAXOVQAVRY-DFLNSMJDSA-N. The full InChI is InChI=1S/C24H34F2O3/c1-5-7-8-18-9-11-20(12-10-18)22-14-13-21(16-29-22)28-15-19(6-2)24(26)23(25)17(3)27-4/h9-12,21-22H,5-8,13-16H2,1-4H3/b23-17-,24-19-.
What are the key properties of 2-(4-butylphenyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane?
2-(4-butylphenyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane has a molecular weight of 408.53 g/mol, XLogP of 6.75, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane is sourced from PubChem (CID 143889711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).