ethyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate

C28H28F3NO4 — CID 66606963

IUPACethyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)c2ccccc2)c1
InChIInChI=1S/C28H28F3NO4/c1-4-32(27(34)20-9-7-6-8-10-20)18-21-17-22(28(29,30)31)12-13-23(21)24-15-19(11-14-25(24)35-3)16-26(33)36-5-2/h6-15,17H,4-5,16,18H2,1-3H3
InChIKeyJVNZLQWHHDQSQT-UHFFFAOYSA-N
MW499.53 g/mol
LogP6.15
Rot. Bonds9

About ethyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate

ethyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate (PubChem CID 66606963) has the molecular formula C28H28F3NO4 and a molecular weight of 499.53 g/mol. Its IUPAC name is ethyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
PubChem CID66606963
Molecular FormulaC28H28F3NO4
Molecular Weight499.53 g/mol
Exact Mass499.20
IUPAC Nameethyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)c2ccccc2)c1
InChIInChI=1S/C28H28F3NO4/c1-4-32(27(34)20-9-7-6-8-10-20)18-21-17-22(28(29,30)31)12-13-23(21)24-15-19(11-14-25(24)35-3)16-26(33)36-5-2/h6-15,17H,4-5,16,18H2,1-3H3
InChIKeyJVNZLQWHHDQSQT-UHFFFAOYSA-N
XLogP6.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate (CID 66606963) is ethyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)c2ccccc2)c1.
What is the InChIKey of ethyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
The InChIKey is JVNZLQWHHDQSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO4/c1-4-32(27(34)20-9-7-6-8-10-20)18-21-17-22(28(29,30)31)12-13-23(21)24-15-19(11-14-25(24)35-3)16-26(33)36-5-2/h6-15,17H,4-5,16,18H2,1-3H3.
What are the key properties of ethyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
ethyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate has a molecular weight of 499.53 g/mol, XLogP of 6.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate is sourced from PubChem (CID 66606963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).