ethyl 6-[3-[[propan-2-yl-[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoate

C32H36F3NO4 — CID 70696720

IUPACethyl 6-[3-[[propan-2-yl-[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(C)C)c1
InChIInChI=1S/C32H36F3NO4/c1-4-39-30(37)14-6-5-7-19-40-29-13-8-10-24(20-29)22-36(23(2)3)31(38)26-17-15-25(16-18-26)27-11-9-12-28(21-27)32(33,34)35/h8-13,15-18,20-21,23H,4-7,14,19,22H2,1-3H3
InChIKeyCHHOCQXAAQMNSC-UHFFFAOYSA-N
MW555.64 g/mol
LogP7.93
Rot. Bonds13

About ethyl 6-[3-[[propan-2-yl-[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoate

ethyl 6-[3-[[propan-2-yl-[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoate (PubChem CID 70696720) has the molecular formula C32H36F3NO4 and a molecular weight of 555.64 g/mol. Its IUPAC name is ethyl 6-[3-[[propan-2-yl-[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[3-[[propan-2-yl-[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoate
PubChem CID70696720
Molecular FormulaC32H36F3NO4
Molecular Weight555.64 g/mol
Exact Mass555.26
IUPAC Nameethyl 6-[3-[[propan-2-yl-[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(C)C)c1
InChIInChI=1S/C32H36F3NO4/c1-4-39-30(37)14-6-5-7-19-40-29-13-8-10-24(20-29)22-36(23(2)3)31(38)26-17-15-25(16-18-26)27-11-9-12-28(21-27)32(33,34)35/h8-13,15-18,20-21,23H,4-7,14,19,22H2,1-3H3
InChIKeyCHHOCQXAAQMNSC-UHFFFAOYSA-N
XLogP7.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 6-[3-[[propan-2-yl-[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoate?
The IUPAC name of ethyl 6-[3-[[propan-2-yl-[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoate (CID 70696720) is ethyl 6-[3-[[propan-2-yl-[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[3-[[propan-2-yl-[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoate?
The canonical SMILES for ethyl 6-[3-[[propan-2-yl-[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoate is CCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(C)C)c1.
What is the InChIKey of ethyl 6-[3-[[propan-2-yl-[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoate?
The InChIKey is CHHOCQXAAQMNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3NO4/c1-4-39-30(37)14-6-5-7-19-40-29-13-8-10-24(20-29)22-36(23(2)3)31(38)26-17-15-25(16-18-26)27-11-9-12-28(21-27)32(33,34)35/h8-13,15-18,20-21,23H,4-7,14,19,22H2,1-3H3.
What are the key properties of ethyl 6-[3-[[propan-2-yl-[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoate?
ethyl 6-[3-[[propan-2-yl-[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoate has a molecular weight of 555.64 g/mol, XLogP of 7.93, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[[propan-2-yl-[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoate is sourced from PubChem (CID 70696720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).