[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate

C34H32F3N3O6 — CID 4304211

IUPAC[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc(N(c3ccccc3)C(C)C)cc2)ccc1OCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C34H32F3N3O6/c1-22(2)40(25-9-5-4-6-10-25)26-16-14-24(15-17-26)38-31(41)21-46-33(43)23-13-18-29(30(19-23)44-3)45-20-32(42)39-28-12-8-7-11-27(28)34(35,36)37/h4-19,22H,20-21H2,1-3H3,(H,38,41)(H,39,42)
InChIKeyVWJXRIOTSWFQRH-UHFFFAOYSA-N
MW635.64 g/mol
LogP7.07
Rot. Bonds12

About [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate

[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate (PubChem CID 4304211) has the molecular formula C34H32F3N3O6 and a molecular weight of 635.64 g/mol. Its IUPAC name is [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
PubChem CID4304211
Molecular FormulaC34H32F3N3O6
Molecular Weight635.64 g/mol
Exact Mass635.22
IUPAC Name[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc(N(c3ccccc3)C(C)C)cc2)ccc1OCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C34H32F3N3O6/c1-22(2)40(25-9-5-4-6-10-25)26-16-14-24(15-17-26)38-31(41)21-46-33(43)23-13-18-29(30(19-23)44-3)45-20-32(42)39-28-12-8-7-11-27(28)34(35,36)37/h4-19,22H,20-21H2,1-3H3,(H,38,41)(H,39,42)
InChIKeyVWJXRIOTSWFQRH-UHFFFAOYSA-N
XLogP7.07
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.64
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
CID 3938129
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
CID 3536553
[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 4-acetamidobenzoate
CID 2344854
[2-(1H-indol-3-yl)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
CID 2472823
(2-anilino-2-oxoethyl) 3-methoxy-4-phenylmethoxybenzoate
CID 7196850
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-(carbamoylamino)benzoate
CID 2527951
methyl 3-bromo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
CID 36940941
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-butoxy-3-ethoxybenzoate
CID 29242975
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate
CID 2517299
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501296
2-methylpropyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 24518174
phenacyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 2369072

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate?
The IUPAC name of [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate (CID 4304211) is [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate.
What is the SMILES notation for [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate?
The canonical SMILES for [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate is COc1cc(C(=O)OCC(=O)Nc2ccc(N(c3ccccc3)C(C)C)cc2)ccc1OCC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate?
The InChIKey is VWJXRIOTSWFQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N3O6/c1-22(2)40(25-9-5-4-6-10-25)26-16-14-24(15-17-26)38-31(41)21-46-33(43)23-13-18-29(30(19-23)44-3)45-20-32(42)39-28-12-8-7-11-27(28)34(35,36)37/h4-19,22H,20-21H2,1-3H3,(H,38,41)(H,39,42).
What are the key properties of [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate?
[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate has a molecular weight of 635.64 g/mol, XLogP of 7.07, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate is sourced from PubChem (CID 4304211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).