ethyl 3-[4-[(4-butan-2-yl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoate

C22H29F3O4 — CID 139466705

IUPACethyl 3-[4-[(4-butan-2-yl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCC2=C(C(C)CC)CCOC2)cc1C(F)(F)F
InChIInChI=1S/C22H29F3O4/c1-4-15(3)19-10-11-27-13-17(19)14-29-18-8-6-16(7-9-21(26)28-5-2)20(12-18)22(23,24)25/h6,8,12,15H,4-5,7,9-11,13-14H2,1-3H3
InChIKeyUZJFIMKLYQYYKV-UHFFFAOYSA-N
MW414.46 g/mol
LogP5.34
Rot. Bonds9

About ethyl 3-[4-[(4-butan-2-yl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoate

ethyl 3-[4-[(4-butan-2-yl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoate (PubChem CID 139466705) has the molecular formula C22H29F3O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is ethyl 3-[4-[(4-butan-2-yl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(4-butan-2-yl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoate
PubChem CID139466705
Molecular FormulaC22H29F3O4
Molecular Weight414.46 g/mol
Exact Mass414.20
IUPAC Nameethyl 3-[4-[(4-butan-2-yl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCC2=C(C(C)CC)CCOC2)cc1C(F)(F)F
InChIInChI=1S/C22H29F3O4/c1-4-15(3)19-10-11-27-13-17(19)14-29-18-8-6-16(7-9-21(26)28-5-2)20(12-18)22(23,24)25/h6,8,12,15H,4-5,7,9-11,13-14H2,1-3H3
InChIKeyUZJFIMKLYQYYKV-UHFFFAOYSA-N
XLogP5.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(4-butan-2-yl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[(4-butan-2-yl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoate (CID 139466705) is ethyl 3-[4-[(4-butan-2-yl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[(4-butan-2-yl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[(4-butan-2-yl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoate is CCOC(=O)CCc1ccc(OCC2=C(C(C)CC)CCOC2)cc1C(F)(F)F.
What is the InChIKey of ethyl 3-[4-[(4-butan-2-yl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoate?
The InChIKey is UZJFIMKLYQYYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3O4/c1-4-15(3)19-10-11-27-13-17(19)14-29-18-8-6-16(7-9-21(26)28-5-2)20(12-18)22(23,24)25/h6,8,12,15H,4-5,7,9-11,13-14H2,1-3H3.
What are the key properties of ethyl 3-[4-[(4-butan-2-yl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoate?
ethyl 3-[4-[(4-butan-2-yl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoate has a molecular weight of 414.46 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(4-butan-2-yl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 139466705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).