ethyl 3-[4-[[2-fluoro-6-(4-methoxyphenyl)phenyl]methoxy]phenyl]propanoate

C25H25FO4 — CID 90018758

IUPACethyl 3-[4-[[2-fluoro-6-(4-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2c(F)cccc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H25FO4/c1-3-29-25(27)16-9-18-7-12-21(13-8-18)30-17-23-22(5-4-6-24(23)26)19-10-14-20(28-2)15-11-19/h4-8,10-15H,3,9,16-17H2,1-2H3
InChIKeyAHJHIVSBUSJRBG-UHFFFAOYSA-N
MW408.47 g/mol
LogP5.58
Rot. Bonds9

About ethyl 3-[4-[[2-fluoro-6-(4-methoxyphenyl)phenyl]methoxy]phenyl]propanoate

ethyl 3-[4-[[2-fluoro-6-(4-methoxyphenyl)phenyl]methoxy]phenyl]propanoate (PubChem CID 90018758) has the molecular formula C25H25FO4 and a molecular weight of 408.47 g/mol. Its IUPAC name is ethyl 3-[4-[[2-fluoro-6-(4-methoxyphenyl)phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[2-fluoro-6-(4-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
PubChem CID90018758
Molecular FormulaC25H25FO4
Molecular Weight408.47 g/mol
Exact Mass408.17
IUPAC Nameethyl 3-[4-[[2-fluoro-6-(4-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2c(F)cccc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H25FO4/c1-3-29-25(27)16-9-18-7-12-21(13-8-18)30-17-23-22(5-4-6-24(23)26)19-10-14-20(28-2)15-11-19/h4-8,10-15H,3,9,16-17H2,1-2H3
InChIKeyAHJHIVSBUSJRBG-UHFFFAOYSA-N
XLogP5.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.47
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[2-(4-bromophenyl)-6-fluorophenyl]methoxy]phenyl]propanoic acid
CID 90017804
4-[4-[[2-fluoro-6-(4-methylsulfanylphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 123340790
4-[4-[(2,6-difluorophenyl)methoxy]phenyl]butan-2-one
CID 103990814
ethyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 145499210
ethyl 3-(2-fluoro-6-methoxyphenyl)propanoate
CID 134640472
6-[4-(2-fluorophenyl)phenyl]-1-(4-methoxyphenyl)hexan-3-one
CID 161222823
ethyl 3-[4-(2-aminoethoxy)phenyl]propanoate;hydrochloride
CID 162639918
ethyl 3-[4-[[4-(1-fluoroethyl)phenyl]methoxy]phenyl]propanoate
CID 130351126
ethyl 10-(4-methoxyphenyl)decanoate
CID 134946560
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
ethyl 3-(2-amino-6-fluorophenyl)propanoate
CID 174546302
ethyl 3-[4-[2-(3-fluoro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoate
CID 70017051

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[2-fluoro-6-(4-methoxyphenyl)phenyl]methoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[2-fluoro-6-(4-methoxyphenyl)phenyl]methoxy]phenyl]propanoate (CID 90018758) is ethyl 3-[4-[[2-fluoro-6-(4-methoxyphenyl)phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[2-fluoro-6-(4-methoxyphenyl)phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[2-fluoro-6-(4-methoxyphenyl)phenyl]methoxy]phenyl]propanoate is CCOC(=O)CCc1ccc(OCc2c(F)cccc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of ethyl 3-[4-[[2-fluoro-6-(4-methoxyphenyl)phenyl]methoxy]phenyl]propanoate?
The InChIKey is AHJHIVSBUSJRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FO4/c1-3-29-25(27)16-9-18-7-12-21(13-8-18)30-17-23-22(5-4-6-24(23)26)19-10-14-20(28-2)15-11-19/h4-8,10-15H,3,9,16-17H2,1-2H3.
What are the key properties of ethyl 3-[4-[[2-fluoro-6-(4-methoxyphenyl)phenyl]methoxy]phenyl]propanoate?
ethyl 3-[4-[[2-fluoro-6-(4-methoxyphenyl)phenyl]methoxy]phenyl]propanoate has a molecular weight of 408.47 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[2-fluoro-6-(4-methoxyphenyl)phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 90018758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).