methyl 3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoate

C28H33FO3 — CID 146316722

IUPACmethyl 3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoate
SMILESCOC(=O)CC(c1cccc(/C=C/C2CCC(c3cc(OC)ccc3F)CC2)c1)C1CC1
InChIInChI=1S/C28H33FO3/c1-31-24-14-15-27(29)26(17-24)22-10-8-19(9-11-22)6-7-20-4-3-5-23(16-20)25(21-12-13-21)18-28(30)32-2/h3-7,14-17,19,21-22,25H,8-13,18H2,1-2H3/b7-6+
InChIKeyJKCXMLBOHOCEIO-VOTSOKGWSA-N
MW436.57 g/mol
LogP6.88
Rot. Bonds8

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

methyl 3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoate (PubChem CID 146316722) has the molecular formula C28H33FO3 and a molecular weight of 436.57 g/mol. Its IUPAC name is methyl 3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoate
PubChem CID146316722
Molecular FormulaC28H33FO3
Molecular Weight436.57 g/mol
Exact Mass436.24
IUPAC Namemethyl 3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoate
SMILESCOC(=O)CC(c1cccc(/C=C/C2CCC(c3cc(OC)ccc3F)CC2)c1)C1CC1
InChIInChI=1S/C28H33FO3/c1-31-24-14-15-27(29)26(17-24)22-10-8-19(9-11-22)6-7-20-4-3-5-23(16-20)25(21-12-13-21)18-28(30)32-2/h3-7,14-17,19,21-22,25H,8-13,18H2,1-2H3/b7-6+
InChIKeyJKCXMLBOHOCEIO-VOTSOKGWSA-N
XLogP6.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.57
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3S)-3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoic acid
CID 134465820
(4S)-4-cyclopropyl-4-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butan-2-one
CID 157291799
(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methylamino]phenyl]propanoic acid;sulfane
CID 159837285
3-cyclopropyl-3-[3-[(E)-2-[5-cyclopropyl-1-(2-fluoro-5-methoxyphenyl)pyrazol-3-yl]ethenyl]phenyl]propanoic acid
CID 126567435
(3R)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid
CID 134465907
(3S)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid;(3R)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid
CID 158870116
[(2S)-2-cyclopropyl-2-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]ethyl]-ethylphosphinic acid
CID 167176174
ethane;1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]phenyl]benzene;methyl 3-[3-(acetyloxymethyl)-4-hydroxyphenyl]-3-cyclopropylpropanoate
CID 145014278
methyl (3S)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 160918371
methyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]propanoate
CID 118645828
methyl 3-[3-[2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethyl]phenyl]propanoate
CID 134465797
(2S,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid
CID 155516498

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoate?
The IUPAC name of methyl 3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoate (CID 146316722) is methyl 3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoate?
The canonical SMILES for methyl 3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoate is COC(=O)CC(c1cccc(/C=C/C2CCC(c3cc(OC)ccc3F)CC2)c1)C1CC1.
What is the InChIKey of methyl 3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoate?
The InChIKey is JKCXMLBOHOCEIO-VOTSOKGWSA-N. The full InChI is InChI=1S/C28H33FO3/c1-31-24-14-15-27(29)26(17-24)22-10-8-19(9-11-22)6-7-20-4-3-5-23(16-20)25(21-12-13-21)18-28(30)32-2/h3-7,14-17,19,21-22,25H,8-13,18H2,1-2H3/b7-6+.
What are the key properties of methyl 3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoate?
methyl 3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoate has a molecular weight of 436.57 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-3-[3-[(E)-2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethenyl]phenyl]propanoate is sourced from PubChem (CID 146316722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).