methyl 7-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]heptanoate

C21H24F2O3 — CID 139937357

IUPACmethyl 7-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]heptanoate
SMILESCOC(=O)CCCCCCc1ccc(OCc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C21H24F2O3/c1-25-21(24)7-5-3-2-4-6-16-10-13-20(19(23)14-16)26-15-17-8-11-18(22)12-9-17/h8-14H,2-7,15H2,1H3
InChIKeyMRTVFIPJJLOMQY-UHFFFAOYSA-N
MW362.42 g/mol
LogP5.21
Rot. Bonds10

About methyl 7-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]heptanoate

methyl 7-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]heptanoate (PubChem CID 139937357) has the molecular formula C21H24F2O3 and a molecular weight of 362.42 g/mol. Its IUPAC name is methyl 7-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]heptanoate
PubChem CID139937357
Molecular FormulaC21H24F2O3
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Namemethyl 7-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]heptanoate
SMILESCOC(=O)CCCCCCc1ccc(OCc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C21H24F2O3/c1-25-21(24)7-5-3-2-4-6-16-10-13-20(19(23)14-16)26-15-17-8-11-18(22)12-9-17/h8-14H,2-7,15H2,1H3
InChIKeyMRTVFIPJJLOMQY-UHFFFAOYSA-N
XLogP5.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.42
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 145100572
CID 145100572
4-[[2-fluoro-4-[9-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]nonyl]phenoxy]methyl]benzonitrile
CID 90051551
1-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]ethanone
CID 112689439
methyl 3-[4-[(4-fluorophenyl)methoxy]-3-(1H-indol-5-yl)phenyl]propanoate
CID 22559002
methyl 4-[(2,4-difluorophenoxy)methyl]-2-fluorobenzoate
CID 103749651
ethyl 6-[4-(2-aminoethyl)-2-fluorophenoxy]hexanoate
CID 107692722
methyl 4-[4-(4-fluorobenzoyl)phenyl]butanoate
CID 10756621
methyl 4-[[2-(2,4-difluorophenoxy)acetyl]-methylamino]butanoate
CID 60736752
methyl 20-[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]icosanoate
CID 172554290
4-(bromomethyl)-2-fluoro-1-[(4-fluorophenyl)methoxy]benzene
CID 107691588
methyl 2-(2,4-difluorophenoxy)acetate
CID 23434554
methyl 4-(4-bromo-2-fluorophenoxy)butanoate
CID 43378172

Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]heptanoate?
The IUPAC name of methyl 7-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]heptanoate (CID 139937357) is methyl 7-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]heptanoate.
What is the SMILES notation for methyl 7-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]heptanoate?
The canonical SMILES for methyl 7-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]heptanoate is COC(=O)CCCCCCc1ccc(OCc2ccc(F)cc2)c(F)c1.
What is the InChIKey of methyl 7-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]heptanoate?
The InChIKey is MRTVFIPJJLOMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2O3/c1-25-21(24)7-5-3-2-4-6-16-10-13-20(19(23)14-16)26-15-17-8-11-18(22)12-9-17/h8-14H,2-7,15H2,1H3.
What are the key properties of methyl 7-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]heptanoate?
methyl 7-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]heptanoate has a molecular weight of 362.42 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]heptanoate is sourced from PubChem (CID 139937357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).