methyl 3-[3-[2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethyl]phenyl]propanoate

C25H31FO3 — CID 134465797

IUPACmethyl 3-[3-[2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(CCC2CCC(c3cc(OC)ccc3F)CC2)c1
InChIInChI=1S/C25H31FO3/c1-28-22-13-14-24(26)23(17-22)21-11-8-18(9-12-21)6-7-19-4-3-5-20(16-19)10-15-25(27)29-2/h3-5,13-14,16-18,21H,6-12,15H2,1-2H3
InChIKeyCUQDVRMDDBRULS-UHFFFAOYSA-N
MW398.52 g/mol
LogP5.85
Rot. Bonds8

About methyl 3-[3-[2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethyl]phenyl]propanoate

methyl 3-[3-[2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethyl]phenyl]propanoate (PubChem CID 134465797) has the molecular formula C25H31FO3 and a molecular weight of 398.52 g/mol. Its IUPAC name is methyl 3-[3-[2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethyl]phenyl]propanoate
PubChem CID134465797
Molecular FormulaC25H31FO3
Molecular Weight398.52 g/mol
Exact Mass398.23
IUPAC Namemethyl 3-[3-[2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(CCC2CCC(c3cc(OC)ccc3F)CC2)c1
InChIInChI=1S/C25H31FO3/c1-28-22-13-14-24(26)23(17-22)21-11-8-18(9-12-21)6-7-19-4-3-5-20(16-19)10-15-25(27)29-2/h3-5,13-14,16-18,21H,6-12,15H2,1-2H3
InChIKeyCUQDVRMDDBRULS-UHFFFAOYSA-N
XLogP5.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-[3-[2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethyl]phenyl]propanoate with MolForge

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Related Compounds

ethyl 3-[3-cyclopropyl-6-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]propanoate
CID 146316720
methyl 4-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
CID 42558151
(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methylamino]phenyl]propanoic acid;sulfane
CID 159837285
(4S)-4-cyclopropyl-4-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butan-2-one
CID 157291799
2-cyclohexyl-1-fluoro-4-methoxybenzene;formic acid
CID 155731035
methyl 3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoate
CID 146316722
(2S,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid
CID 155516498
(3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]oxymethyl]phenyl]-2-methylpropanoic acid
CID 134466109
(4-methylphenyl) 3-(3-methoxyphenyl)propanoate
CID 78829897
methyl 3-[3-(methylamino)phenyl]propanoate
CID 119082922
methyl 3-[3-(2-fluoro-6-methoxyphenyl)phenyl]propanoate
CID 146186663
methyl 3-(3-piperidin-4-ylphenyl)propanoate
CID 116988945

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethyl]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethyl]phenyl]propanoate (CID 134465797) is methyl 3-[3-[2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethyl]phenyl]propanoate is COC(=O)CCc1cccc(CCC2CCC(c3cc(OC)ccc3F)CC2)c1.
What is the InChIKey of methyl 3-[3-[2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethyl]phenyl]propanoate?
The InChIKey is CUQDVRMDDBRULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FO3/c1-28-22-13-14-24(26)23(17-22)21-11-8-18(9-12-21)6-7-19-4-3-5-20(16-19)10-15-25(27)29-2/h3-5,13-14,16-18,21H,6-12,15H2,1-2H3.
What are the key properties of methyl 3-[3-[2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethyl]phenyl]propanoate?
methyl 3-[3-[2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethyl]phenyl]propanoate has a molecular weight of 398.52 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethyl]phenyl]propanoate is sourced from PubChem (CID 134465797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).