5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]phenyl]-2-ethyloxane

C22H30F2O3 — CID 143889577

IUPAC5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]phenyl]-2-ethyloxane
SMILESCC/C(OCc1ccc(C2CCC(CC)OC2)cc1)=C(F)\C(F)=C(/C)OC
InChIInChI=1S/C22H30F2O3/c1-5-19-12-11-18(14-26-19)17-9-7-16(8-10-17)13-27-20(6-2)22(24)21(23)15(3)25-4/h7-10,18-19H,5-6,11-14H2,1-4H3/b21-15-,22-20-
InChIKeyHHTJBPOTJVIJMU-FAEUNECHSA-N
MW380.48 g/mol
LogP6.31
Rot. Bonds8

About 5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]phenyl]-2-ethyloxane

5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]phenyl]-2-ethyloxane (PubChem CID 143889577) has the molecular formula C22H30F2O3 and a molecular weight of 380.48 g/mol. Its IUPAC name is 5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]phenyl]-2-ethyloxane.

Molecular Properties

Compound Name5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]phenyl]-2-ethyloxane
PubChem CID143889577
Molecular FormulaC22H30F2O3
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]phenyl]-2-ethyloxane
SMILESCC/C(OCc1ccc(C2CCC(CC)OC2)cc1)=C(F)\C(F)=C(/C)OC
InChIInChI=1S/C22H30F2O3/c1-5-19-12-11-18(14-26-19)17-9-7-16(8-10-17)13-27-20(6-2)22(24)21(23)15(3)25-4/h7-10,18-19H,5-6,11-14H2,1-4H3/b21-15-,22-20-
InChIKeyHHTJBPOTJVIJMU-FAEUNECHSA-N
XLogP6.31
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 56.31
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'}

Analyze 5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]phenyl]-2-ethyloxane with MolForge

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Related Compounds

5-(4-ethenylphenyl)-2-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane
CID 143889630
5-[4-[[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]oxymethyl]cyclohexyl]-2-ethyloxane
CID 143889724
5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]phenyl]-2-pentyloxane;ethane
CID 143889490
2-butyl-5-(4-propylphenyl)oxane
CID 21247595
5-(4-ethylphenyl)-2-pentyloxane
CID 21247840
2-(4-butylphenyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane
CID 143889711
5-[4-[2-(4-methoxycyclohexyl)ethyl]phenyl]-2-propyloxane
CID 58620495
5-(4-methylphenyl)-2-propyloxane
CID 21247988
2-heptyl-5-(4-octylphenyl)oxane
CID 21247893
2-heptyl-5-(4-heptylphenyl)oxane
CID 21247540
5-(4-butylcyclohexyl)-2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]oxane
CID 143889647
5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethyloxane
CID 126764859

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]phenyl]-2-ethyloxane?
The IUPAC name of 5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]phenyl]-2-ethyloxane (CID 143889577) is 5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]phenyl]-2-ethyloxane.
What is the SMILES notation for 5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]phenyl]-2-ethyloxane?
The canonical SMILES for 5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]phenyl]-2-ethyloxane is CC/C(OCc1ccc(C2CCC(CC)OC2)cc1)=C(F)\C(F)=C(/C)OC.
What is the InChIKey of 5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]phenyl]-2-ethyloxane?
The InChIKey is HHTJBPOTJVIJMU-FAEUNECHSA-N. The full InChI is InChI=1S/C22H30F2O3/c1-5-19-12-11-18(14-26-19)17-9-7-16(8-10-17)13-27-20(6-2)22(24)21(23)15(3)25-4/h7-10,18-19H,5-6,11-14H2,1-4H3/b21-15-,22-20-.
What are the key properties of 5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]phenyl]-2-ethyloxane?
5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]phenyl]-2-ethyloxane has a molecular weight of 380.48 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]phenyl]-2-ethyloxane is sourced from PubChem (CID 143889577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).