ethyl 2-[2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate

C28H30FNO2 — CID 134332469

IUPACethyl 2-[2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate
SMILESCCOC(=O)Cc1c(C)c2c(c(C)c1-c1ccc(C)cc1)CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C28H30FNO2/c1-5-32-27(31)14-24-19(3)25-16-30(15-21-8-12-23(29)13-9-21)17-26(25)20(4)28(24)22-10-6-18(2)7-11-22/h6-13H,5,14-17H2,1-4H3
InChIKeyPPLPOCSRLZHLJV-UHFFFAOYSA-N
MW431.55 g/mol
LogP6.04
Rot. Bonds6

About ethyl 2-[2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate

ethyl 2-[2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate (PubChem CID 134332469) has the molecular formula C28H30FNO2 and a molecular weight of 431.55 g/mol. Its IUPAC name is ethyl 2-[2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate
PubChem CID134332469
Molecular FormulaC28H30FNO2
Molecular Weight431.55 g/mol
Exact Mass431.23
IUPAC Nameethyl 2-[2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate
SMILESCCOC(=O)Cc1c(C)c2c(c(C)c1-c1ccc(C)cc1)CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C28H30FNO2/c1-5-32-27(31)14-24-19(3)25-16-30(15-21-8-12-23(29)13-9-21)17-26(25)20(4)28(24)22-10-6-18(2)7-11-22/h6-13H,5,14-17H2,1-4H3
InChIKeyPPLPOCSRLZHLJV-UHFFFAOYSA-N
XLogP6.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.55
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate with MolForge

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Related Compounds

2-[4-[(4-Fluorophenyl)-pyrrolidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 71454635
methyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate
CID 162417339
methyl (2S)-3-(dibenzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate
CID 162417340
methyl (2S)-3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-phenylpropanoate
CID 162417345
3-(((6,7-Difluoronaphthalen-2-yl)methyl)(ethyl)amino)-3-oxo-2-phenylpropyl acetate
CID 171990092
[4-[4-[(Dimethylamino)methyl]phenyl]cyclohexyl] 2-(4-fluorophenyl)acetate
CID 12971694
[4-[4-[(Dimethylamino)methyl]phenyl]cyclohexyl] 2-[4-(trifluoromethyl)phenyl]acetate
CID 15284557
2-[3-[[[4-Fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25266596
[1-(Dimethylamino)-4-(2-fluoro-5-methylphenyl)-3-[2-(trifluoromethyl)phenyl]butyl] 2-phenylacetate
CID 57234544
4-Methyl-2-{4'-trifluoromethyl-5-[1-(4-trifluoromethyl-benzyl)-piperidin-4-yl]-biphenyl-3-yl}-pentanoic acid ethyl ester
CID 57665917
Ethyl 2-[3-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate
CID 57665933
2-{5-[1-(3,5-Bis-trifluoromethyl-benzyl)-piperidin-3-yl]-4'-trifluoromethyl-biphenyl-3-yl}-4-methyl-pentanoic acid ethyl ester
CID 57665949

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate (CID 134332469) is ethyl 2-[2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate is CCOC(=O)Cc1c(C)c2c(c(C)c1-c1ccc(C)cc1)CN(Cc1ccc(F)cc1)C2.
What is the InChIKey of ethyl 2-[2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate?
The InChIKey is PPLPOCSRLZHLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO2/c1-5-32-27(31)14-24-19(3)25-16-30(15-21-8-12-23(29)13-9-21)17-26(25)20(4)28(24)22-10-6-18(2)7-11-22/h6-13H,5,14-17H2,1-4H3.
What are the key properties of ethyl 2-[2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate?
ethyl 2-[2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate has a molecular weight of 431.55 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate is sourced from PubChem (CID 134332469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).