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

C25H36F2O3 — CID 143889555

IUPAC5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-pentylphenyl)oxane
SMILESCCCCCc1ccc(C2CCC(CO/C(CC)=C(F)/C(F)=C(\C)OC)CO2)cc1
InChIInChI=1S/C25H36F2O3/c1-5-7-8-9-19-10-13-21(14-11-19)23-15-12-20(17-30-23)16-29-22(6-2)25(27)24(26)18(3)28-4/h10-11,13-14,20,23H,5-9,12,15-17H2,1-4H3/b24-18-,25-22-
InChIKeyBRCWHZXSLHDNCC-IBNMDBNTSA-N
MW422.56 g/mol
LogP7.34
Rot. Bonds11

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

5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-pentylphenyl)oxane (PubChem CID 143889555) has the molecular formula C25H36F2O3 and a molecular weight of 422.56 g/mol. Its IUPAC name is 5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-pentylphenyl)oxane.

Molecular Properties

Compound Name5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-pentylphenyl)oxane
PubChem CID143889555
Molecular FormulaC25H36F2O3
Molecular Weight422.56 g/mol
Exact Mass422.26
IUPAC Name5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-pentylphenyl)oxane
SMILESCCCCCc1ccc(C2CCC(CO/C(CC)=C(F)/C(F)=C(\C)OC)CO2)cc1
InChIInChI=1S/C25H36F2O3/c1-5-7-8-9-19-10-13-21(14-11-19)23-15-12-20(17-30-23)16-29-22(6-2)25(27)24(26)18(3)28-4/h10-11,13-14,20,23H,5-9,12,15-17H2,1-4H3/b24-18-,25-22-
InChIKeyBRCWHZXSLHDNCC-IBNMDBNTSA-N
XLogP7.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.56
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butylphenyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane
CID 143889711
2-(4-heptylphenyl)-5-hexyloxane
CID 21247717
5-heptyl-2-(4-heptylphenyl)oxane
CID 21247546
5-[4-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]phenyl]-2-ethyloxane
CID 143889577
5-ethyl-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]oxane
CID 58620567
5-butyl-2-(4-fluorophenyl)oxane
CID 21247644
5-(4-butylcyclohexyl)-2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]oxane
CID 143889647
5-[(4-butyl-2,6-difluorophenoxy)methyl]-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]oxane;5-[(4-butyl-2,6-difluorophenoxy)methyl]-2-[4-(3,4,5-trifluorophenyl)phenyl]oxane;5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]oxane;5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[4-(3,4,5-trifluorophenyl)phenyl]oxane;5-[(2,6-difluoro-4-propylphenoxy)methyl]-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]oxane;5-[(2,6-difluoro-4-propylphenoxy)methyl]-2-[4-(3,4,5-trifluorophenyl)phenyl]oxane;5-[(4-ethyl-2,6-difluorophenoxy)methyl]-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]oxane;5-[(4-ethyl-2,6-difluorophenoxy)methyl]-2-[4-(3,4,5-trifluorophenyl)phenyl]oxane
CID 160790995
2-(4-chlorophenyl)-5-octyloxane
CID 21247604
2-(4-ethylphenyl)-5-(4-pentylcyclohexyl)oxane
CID 58620441
2-(4-ethoxyphenyl)-5-octyloxane
CID 21247751
2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]oxymethyl]-5-(4-pentylcyclohexyl)oxane
CID 143889349

Frequently Asked Questions

What is the IUPAC name of 5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-pentylphenyl)oxane?
The IUPAC name of 5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-pentylphenyl)oxane (CID 143889555) is 5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-pentylphenyl)oxane.
What is the SMILES notation for 5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-pentylphenyl)oxane?
The canonical SMILES for 5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-pentylphenyl)oxane is CCCCCc1ccc(C2CCC(CO/C(CC)=C(F)/C(F)=C(\C)OC)CO2)cc1.
What is the InChIKey of 5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-pentylphenyl)oxane?
The InChIKey is BRCWHZXSLHDNCC-IBNMDBNTSA-N. The full InChI is InChI=1S/C25H36F2O3/c1-5-7-8-9-19-10-13-21(14-11-19)23-15-12-20(17-30-23)16-29-22(6-2)25(27)24(26)18(3)28-4/h10-11,13-14,20,23H,5-9,12,15-17H2,1-4H3/b24-18-,25-22-.
What are the key properties of 5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-pentylphenyl)oxane?
5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-pentylphenyl)oxane has a molecular weight of 422.56 g/mol, XLogP of 7.34, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]oxymethyl]-2-(4-pentylphenyl)oxane is sourced from PubChem (CID 143889555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).