ethyl 2-(3-methyl-5-phenylmethoxyphenoxy)-3-[2-[4-(trifluoromethyl)phenyl]indol-1-yl]propanoate

C34H30F3NO4 — CID 91403092

IUPACethyl 2-(3-methyl-5-phenylmethoxyphenoxy)-3-[2-[4-(trifluoromethyl)phenyl]indol-1-yl]propanoate
SMILESCCOC(=O)C(Cn1c(-c2ccc(C(F)(F)F)cc2)cc2ccccc21)Oc1cc(C)cc(OCc2ccccc2)c1
InChIInChI=1S/C34H30F3NO4/c1-3-40-33(39)32(42-29-18-23(2)17-28(20-29)41-22-24-9-5-4-6-10-24)21-38-30-12-8-7-11-26(30)19-31(38)25-13-15-27(16-14-25)34(35,36)37/h4-20,32H,3,21-22H2,1-2H3
InChIKeyCFYDPTBWMBVWDU-UHFFFAOYSA-N
MW573.61 g/mol
LogP8.23
Rot. Bonds10

About ethyl 2-(3-methyl-5-phenylmethoxyphenoxy)-3-[2-[4-(trifluoromethyl)phenyl]indol-1-yl]propanoate

ethyl 2-(3-methyl-5-phenylmethoxyphenoxy)-3-[2-[4-(trifluoromethyl)phenyl]indol-1-yl]propanoate (PubChem CID 91403092) has the molecular formula C34H30F3NO4 and a molecular weight of 573.61 g/mol. Its IUPAC name is ethyl 2-(3-methyl-5-phenylmethoxyphenoxy)-3-[2-[4-(trifluoromethyl)phenyl]indol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-5-phenylmethoxyphenoxy)-3-[2-[4-(trifluoromethyl)phenyl]indol-1-yl]propanoate
PubChem CID91403092
Molecular FormulaC34H30F3NO4
Molecular Weight573.61 g/mol
Exact Mass573.21
IUPAC Nameethyl 2-(3-methyl-5-phenylmethoxyphenoxy)-3-[2-[4-(trifluoromethyl)phenyl]indol-1-yl]propanoate
SMILESCCOC(=O)C(Cn1c(-c2ccc(C(F)(F)F)cc2)cc2ccccc21)Oc1cc(C)cc(OCc2ccccc2)c1
InChIInChI=1S/C34H30F3NO4/c1-3-40-33(39)32(42-29-18-23(2)17-28(20-29)41-22-24-9-5-4-6-10-24)21-38-30-12-8-7-11-26(30)19-31(38)25-13-15-27(16-14-25)34(35,36)37/h4-20,32H,3,21-22H2,1-2H3
InChIKeyCFYDPTBWMBVWDU-UHFFFAOYSA-N
XLogP8.23
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.61
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methyl-5-phenylmethoxyphenoxy)-3-[2-[4-(trifluoromethyl)phenyl]indol-1-yl]propanoate?
The IUPAC name of ethyl 2-(3-methyl-5-phenylmethoxyphenoxy)-3-[2-[4-(trifluoromethyl)phenyl]indol-1-yl]propanoate (CID 91403092) is ethyl 2-(3-methyl-5-phenylmethoxyphenoxy)-3-[2-[4-(trifluoromethyl)phenyl]indol-1-yl]propanoate.
What is the SMILES notation for ethyl 2-(3-methyl-5-phenylmethoxyphenoxy)-3-[2-[4-(trifluoromethyl)phenyl]indol-1-yl]propanoate?
The canonical SMILES for ethyl 2-(3-methyl-5-phenylmethoxyphenoxy)-3-[2-[4-(trifluoromethyl)phenyl]indol-1-yl]propanoate is CCOC(=O)C(Cn1c(-c2ccc(C(F)(F)F)cc2)cc2ccccc21)Oc1cc(C)cc(OCc2ccccc2)c1.
What is the InChIKey of ethyl 2-(3-methyl-5-phenylmethoxyphenoxy)-3-[2-[4-(trifluoromethyl)phenyl]indol-1-yl]propanoate?
The InChIKey is CFYDPTBWMBVWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3NO4/c1-3-40-33(39)32(42-29-18-23(2)17-28(20-29)41-22-24-9-5-4-6-10-24)21-38-30-12-8-7-11-26(30)19-31(38)25-13-15-27(16-14-25)34(35,36)37/h4-20,32H,3,21-22H2,1-2H3.
What are the key properties of ethyl 2-(3-methyl-5-phenylmethoxyphenoxy)-3-[2-[4-(trifluoromethyl)phenyl]indol-1-yl]propanoate?
ethyl 2-(3-methyl-5-phenylmethoxyphenoxy)-3-[2-[4-(trifluoromethyl)phenyl]indol-1-yl]propanoate has a molecular weight of 573.61 g/mol, XLogP of 8.23, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methyl-5-phenylmethoxyphenoxy)-3-[2-[4-(trifluoromethyl)phenyl]indol-1-yl]propanoate is sourced from PubChem (CID 91403092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).