benzyl 3-[[2-[2-(cyclopropylmethoxy)-5-(2-ethoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methylamino]propanoate

C32H34F3NO5 — CID 66607618

IUPACbenzyl 3-[[2-[2-(cyclopropylmethoxy)-5-(2-ethoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methylamino]propanoate
SMILESCCOC(=O)Cc1ccc(OCC2CC2)c(-c2ccc(C(F)(F)F)cc2CNCCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C32H34F3NO5/c1-2-39-31(38)17-24-10-13-29(40-20-23-8-9-23)28(16-24)27-12-11-26(32(33,34)35)18-25(27)19-36-15-14-30(37)41-21-22-6-4-3-5-7-22/h3-7,10-13,16,18,23,36H,2,8-9,14-15,17,19-21H2,1H3
InChIKeyYMOMYAQTMNLHIZ-UHFFFAOYSA-N
MW569.62 g/mol
LogP6.49
Rot. Bonds14

About benzyl 3-[[2-[2-(cyclopropylmethoxy)-5-(2-ethoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methylamino]propanoate

benzyl 3-[[2-[2-(cyclopropylmethoxy)-5-(2-ethoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methylamino]propanoate (PubChem CID 66607618) has the molecular formula C32H34F3NO5 and a molecular weight of 569.62 g/mol. Its IUPAC name is benzyl 3-[[2-[2-(cyclopropylmethoxy)-5-(2-ethoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methylamino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[2-[2-(cyclopropylmethoxy)-5-(2-ethoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methylamino]propanoate
PubChem CID66607618
Molecular FormulaC32H34F3NO5
Molecular Weight569.62 g/mol
Exact Mass569.24
IUPAC Namebenzyl 3-[[2-[2-(cyclopropylmethoxy)-5-(2-ethoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methylamino]propanoate
SMILESCCOC(=O)Cc1ccc(OCC2CC2)c(-c2ccc(C(F)(F)F)cc2CNCCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C32H34F3NO5/c1-2-39-31(38)17-24-10-13-29(40-20-23-8-9-23)28(16-24)27-12-11-26(32(33,34)35)18-25(27)19-36-15-14-30(37)41-21-22-6-4-3-5-7-22/h3-7,10-13,16,18,23,36H,2,8-9,14-15,17,19-21H2,1H3
InChIKeyYMOMYAQTMNLHIZ-UHFFFAOYSA-N
XLogP6.49
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[2-[2-(cyclopropylmethoxy)-5-(2-ethoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methylamino]propanoate?
The IUPAC name of benzyl 3-[[2-[2-(cyclopropylmethoxy)-5-(2-ethoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methylamino]propanoate (CID 66607618) is benzyl 3-[[2-[2-(cyclopropylmethoxy)-5-(2-ethoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methylamino]propanoate.
What is the SMILES notation for benzyl 3-[[2-[2-(cyclopropylmethoxy)-5-(2-ethoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methylamino]propanoate?
The canonical SMILES for benzyl 3-[[2-[2-(cyclopropylmethoxy)-5-(2-ethoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methylamino]propanoate is CCOC(=O)Cc1ccc(OCC2CC2)c(-c2ccc(C(F)(F)F)cc2CNCCC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-[[2-[2-(cyclopropylmethoxy)-5-(2-ethoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methylamino]propanoate?
The InChIKey is YMOMYAQTMNLHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3NO5/c1-2-39-31(38)17-24-10-13-29(40-20-23-8-9-23)28(16-24)27-12-11-26(32(33,34)35)18-25(27)19-36-15-14-30(37)41-21-22-6-4-3-5-7-22/h3-7,10-13,16,18,23,36H,2,8-9,14-15,17,19-21H2,1H3.
What are the key properties of benzyl 3-[[2-[2-(cyclopropylmethoxy)-5-(2-ethoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methylamino]propanoate?
benzyl 3-[[2-[2-(cyclopropylmethoxy)-5-(2-ethoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methylamino]propanoate has a molecular weight of 569.62 g/mol, XLogP of 6.49, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[2-[2-(cyclopropylmethoxy)-5-(2-ethoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methylamino]propanoate is sourced from PubChem (CID 66607618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).