methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate

C18H25F3O3 — CID 143869085

IUPACmethyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate
SMILESCCCCCCCOc1ccc(CCC(=O)OC)cc1C(F)(F)F
InChIInChI=1S/C18H25F3O3/c1-3-4-5-6-7-12-24-16-10-8-14(9-11-17(22)23-2)13-15(16)18(19,20)21/h8,10,13H,3-7,9,11-12H2,1-2H3
InChIKeyCWNHKBAEJMLNKO-UHFFFAOYSA-N
MW346.39 g/mol
LogP5.16
Rot. Bonds10

About methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate

methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate (PubChem CID 143869085) has the molecular formula C18H25F3O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate
PubChem CID143869085
Molecular FormulaC18H25F3O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Namemethyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate
SMILESCCCCCCCOc1ccc(CCC(=O)OC)cc1C(F)(F)F
InChIInChI=1S/C18H25F3O3/c1-3-4-5-6-7-12-24-16-10-8-14(9-11-17(22)23-2)13-15(16)18(19,20)21/h8,10,13H,3-7,9,11-12H2,1-2H3
InChIKeyCWNHKBAEJMLNKO-UHFFFAOYSA-N
XLogP5.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.39
LogP ≤ 55.16
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

methyl 3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanoate
CID 63949541
[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamic acid
CID 152764439
ethyl 3-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]propanoate
CID 164576666
2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol;ethane
CID 143486219
4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene
CID 63534406
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
(2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine
CID 154553827
4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene
CID 55224005
1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone
CID 59384446
2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine
CID 55205104
3-[[4-heptoxy-3-(trifluoromethyl)phenyl]methylamino]propan-1-ol
CID 143869125
methyl 3-(3-bromo-4-propoxyphenyl)propanoate
CID 11449462

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate (CID 143869085) is methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate is CCCCCCCOc1ccc(CCC(=O)OC)cc1C(F)(F)F.
What is the InChIKey of methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is CWNHKBAEJMLNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O3/c1-3-4-5-6-7-12-24-16-10-8-14(9-11-17(22)23-2)13-15(16)18(19,20)21/h8,10,13H,3-7,9,11-12H2,1-2H3.
What are the key properties of methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate?
methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 346.39 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 143869085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).