ethyl 3-[4-[(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoate

C24H28BrF3O4 — CID 58753878

IUPACethyl 3-[4-[(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2Br)cc1CC
InChIInChI=1S/C24H28BrF3O4/c1-4-17-14-20(9-6-18(17)7-11-23(29)30-5-2)31-13-12-16(3)32-22-10-8-19(15-21(22)25)24(26,27)28/h6,8-10,14-16H,4-5,7,11-13H2,1-3H3/t16-/m1/s1
InChIKeyFNRIOPVQQAFNMS-MRXNPFEDSA-N
MW517.38 g/mol
LogP6.76
Rot. Bonds11

About ethyl 3-[4-[(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoate

ethyl 3-[4-[(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoate (PubChem CID 58753878) has the molecular formula C24H28BrF3O4 and a molecular weight of 517.38 g/mol. Its IUPAC name is ethyl 3-[4-[(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoate
PubChem CID58753878
Molecular FormulaC24H28BrF3O4
Molecular Weight517.38 g/mol
Exact Mass516.11
IUPAC Nameethyl 3-[4-[(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2Br)cc1CC
InChIInChI=1S/C24H28BrF3O4/c1-4-17-14-20(9-6-18(17)7-11-23(29)30-5-2)31-13-12-16(3)32-22-10-8-19(15-21(22)25)24(26,27)28/h6,8-10,14-16H,4-5,7,11-13H2,1-3H3/t16-/m1/s1
InChIKeyFNRIOPVQQAFNMS-MRXNPFEDSA-N
XLogP6.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.38
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[4-[(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoate?
The IUPAC name of ethyl 3-[4-[(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoate (CID 58753878) is ethyl 3-[4-[(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoate is CCOC(=O)CCc1ccc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2Br)cc1CC.
What is the InChIKey of ethyl 3-[4-[(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoate?
The InChIKey is FNRIOPVQQAFNMS-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H28BrF3O4/c1-4-17-14-20(9-6-18(17)7-11-23(29)30-5-2)31-13-12-16(3)32-22-10-8-19(15-21(22)25)24(26,27)28/h6,8-10,14-16H,4-5,7,11-13H2,1-3H3/t16-/m1/s1.
What are the key properties of ethyl 3-[4-[(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoate?
ethyl 3-[4-[(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoate has a molecular weight of 517.38 g/mol, XLogP of 6.76, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(3R)-3-[2-bromo-4-(trifluoromethyl)phenoxy]butoxy]-2-ethylphenyl]propanoate is sourced from PubChem (CID 58753878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).