ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate

C29H26F5NO4 — CID 163361474

IUPACethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1cc(NC(=O)c2cc(C(F)(F)F)c(C3CC3)cc2Oc2ccc(F)cc2C)ccc1F
InChIInChI=1S/C29H26F5NO4/c1-3-38-27(36)11-6-18-13-20(8-9-24(18)31)35-28(37)22-14-23(29(32,33)34)21(17-4-5-17)15-26(22)39-25-10-7-19(30)12-16(25)2/h7-10,12-15,17H,3-6,11H2,1-2H3,(H,35,37)
InChIKeyYWBARNBOLAILHN-UHFFFAOYSA-N
MW547.52 g/mol
LogP7.71
Rot. Bonds9

About ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate

ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate (PubChem CID 163361474) has the molecular formula C29H26F5NO4 and a molecular weight of 547.52 g/mol. Its IUPAC name is ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate
PubChem CID163361474
Molecular FormulaC29H26F5NO4
Molecular Weight547.52 g/mol
Exact Mass547.18
IUPAC Nameethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1cc(NC(=O)c2cc(C(F)(F)F)c(C3CC3)cc2Oc2ccc(F)cc2C)ccc1F
InChIInChI=1S/C29H26F5NO4/c1-3-38-27(36)11-6-18-13-20(8-9-24(18)31)35-28(37)22-14-23(29(32,33)34)21(17-4-5-17)15-26(22)39-25-10-7-19(30)12-16(25)2/h7-10,12-15,17H,3-6,11H2,1-2H3,(H,35,37)
InChIKeyYWBARNBOLAILHN-UHFFFAOYSA-N
XLogP7.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.52
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate (CID 163361474) is ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate is CCOC(=O)CCc1cc(NC(=O)c2cc(C(F)(F)F)c(C3CC3)cc2Oc2ccc(F)cc2C)ccc1F.
What is the InChIKey of ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate?
The InChIKey is YWBARNBOLAILHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F5NO4/c1-3-38-27(36)11-6-18-13-20(8-9-24(18)31)35-28(37)22-14-23(29(32,33)34)21(17-4-5-17)15-26(22)39-25-10-7-19(30)12-16(25)2/h7-10,12-15,17H,3-6,11H2,1-2H3,(H,35,37).
What are the key properties of ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate?
ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate has a molecular weight of 547.52 g/mol, XLogP of 7.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate is sourced from PubChem (CID 163361474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).