2-fluoroethyl 7-[(4-fluoro-3-phenoxyphenyl)methoxy]-6,6-dimethylhepta-2,4-dienoate

C24H26F2O4 — CID 139608607

IUPAC2-fluoroethyl 7-[(4-fluoro-3-phenoxyphenyl)methoxy]-6,6-dimethylhepta-2,4-dienoate
SMILESCC(C)(C=CC=CC(=O)OCCF)COCc1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C24H26F2O4/c1-24(2,13-7-6-10-23(27)29-15-14-25)18-28-17-19-11-12-21(26)22(16-19)30-20-8-4-3-5-9-20/h3-13,16H,14-15,17-18H2,1-2H3
InChIKeyMRMQXGIXIVJBHN-UHFFFAOYSA-N
MW416.46 g/mol
LogP5.79
Rot. Bonds11

About 2-fluoroethyl 7-[(4-fluoro-3-phenoxyphenyl)methoxy]-6,6-dimethylhepta-2,4-dienoate

2-fluoroethyl 7-[(4-fluoro-3-phenoxyphenyl)methoxy]-6,6-dimethylhepta-2,4-dienoate (PubChem CID 139608607) has the molecular formula C24H26F2O4 and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-fluoroethyl 7-[(4-fluoro-3-phenoxyphenyl)methoxy]-6,6-dimethylhepta-2,4-dienoate.

Molecular Properties

Compound Name2-fluoroethyl 7-[(4-fluoro-3-phenoxyphenyl)methoxy]-6,6-dimethylhepta-2,4-dienoate
PubChem CID139608607
Molecular FormulaC24H26F2O4
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name2-fluoroethyl 7-[(4-fluoro-3-phenoxyphenyl)methoxy]-6,6-dimethylhepta-2,4-dienoate
SMILESCC(C)(C=CC=CC(=O)OCCF)COCc1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C24H26F2O4/c1-24(2,13-7-6-10-23(27)29-15-14-25)18-28-17-19-11-12-21(26)22(16-19)30-20-8-4-3-5-9-20/h3-13,16H,14-15,17-18H2,1-2H3
InChIKeyMRMQXGIXIVJBHN-UHFFFAOYSA-N
XLogP5.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.46
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-[(4-fluoro-3-phenoxyphenyl)methoxy]-N-methoxy-4,4-dimethylpent-2-en-1-imine
CID 139608587
1-fluoro-4-[[2-(4-iodophenyl)-2-methylpropoxy]methyl]-2-phenoxybenzene
CID 15582674
1-fluoro-4-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene
CID 15582659
2-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-4-(trifluoromethyl)thiophene
CID 70453848
4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 15582662
1-fluoro-4-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propoxy]methyl]-2-phenoxybenzene
CID 14155770
2-bromo-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol
CID 139695064
4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 23313970
4-[[2-(4-tert-butylphenyl)-2-chloro-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 14516999
1-fluoro-4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propoxy]methyl]-2-phenoxybenzene
CID 15582667
4-(8,8-dichloro-4,4-dimethylocta-5,7-dienyl)-1-fluoro-2-phenoxybenzene
CID 139608574
2-(4-fluoro-3-phenoxyphenyl)ethanamine
CID 170887829

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 7-[(4-fluoro-3-phenoxyphenyl)methoxy]-6,6-dimethylhepta-2,4-dienoate?
The IUPAC name of 2-fluoroethyl 7-[(4-fluoro-3-phenoxyphenyl)methoxy]-6,6-dimethylhepta-2,4-dienoate (CID 139608607) is 2-fluoroethyl 7-[(4-fluoro-3-phenoxyphenyl)methoxy]-6,6-dimethylhepta-2,4-dienoate.
What is the SMILES notation for 2-fluoroethyl 7-[(4-fluoro-3-phenoxyphenyl)methoxy]-6,6-dimethylhepta-2,4-dienoate?
The canonical SMILES for 2-fluoroethyl 7-[(4-fluoro-3-phenoxyphenyl)methoxy]-6,6-dimethylhepta-2,4-dienoate is CC(C)(C=CC=CC(=O)OCCF)COCc1ccc(F)c(Oc2ccccc2)c1.
What is the InChIKey of 2-fluoroethyl 7-[(4-fluoro-3-phenoxyphenyl)methoxy]-6,6-dimethylhepta-2,4-dienoate?
The InChIKey is MRMQXGIXIVJBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2O4/c1-24(2,13-7-6-10-23(27)29-15-14-25)18-28-17-19-11-12-21(26)22(16-19)30-20-8-4-3-5-9-20/h3-13,16H,14-15,17-18H2,1-2H3.
What are the key properties of 2-fluoroethyl 7-[(4-fluoro-3-phenoxyphenyl)methoxy]-6,6-dimethylhepta-2,4-dienoate?
2-fluoroethyl 7-[(4-fluoro-3-phenoxyphenyl)methoxy]-6,6-dimethylhepta-2,4-dienoate has a molecular weight of 416.46 g/mol, XLogP of 5.79, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 7-[(4-fluoro-3-phenoxyphenyl)methoxy]-6,6-dimethylhepta-2,4-dienoate is sourced from PubChem (CID 139608607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).