ethyl 3-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)anilino]phenyl]propanoate

C29H32F3NO4 — CID 58007904

IUPACethyl 3-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)anilino]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(Nc2ccc(OC(F)(F)F)cc2)ccc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H32F3NO4/c1-5-35-27(34)17-8-21-18-24(33-23-11-14-25(15-12-23)37-29(30,31)32)13-16-26(21)36-19-20-6-9-22(10-7-20)28(2,3)4/h6-7,9-16,18,33H,5,8,17,19H2,1-4H3
InChIKeyYLCQTPMFPVECQF-UHFFFAOYSA-N
MW515.57 g/mol
LogP7.70
Rot. Bonds10

About ethyl 3-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)anilino]phenyl]propanoate

ethyl 3-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)anilino]phenyl]propanoate (PubChem CID 58007904) has the molecular formula C29H32F3NO4 and a molecular weight of 515.57 g/mol. Its IUPAC name is ethyl 3-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)anilino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)anilino]phenyl]propanoate
PubChem CID58007904
Molecular FormulaC29H32F3NO4
Molecular Weight515.57 g/mol
Exact Mass515.23
IUPAC Nameethyl 3-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)anilino]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(Nc2ccc(OC(F)(F)F)cc2)ccc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H32F3NO4/c1-5-35-27(34)17-8-21-18-24(33-23-11-14-25(15-12-23)37-29(30,31)32)13-16-26(21)36-19-20-6-9-22(10-7-20)28(2,3)4/h6-7,9-16,18,33H,5,8,17,19H2,1-4H3
InChIKeyYLCQTPMFPVECQF-UHFFFAOYSA-N
XLogP7.70
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[2-[(4-nitrophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 58007971
ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]phenoxy]acetate
CID 58007883
ethyl 3-[2-methoxy-5-(trifluoromethoxy)phenyl]propanoate
CID 134632480
ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-6-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate
CID 58008144
ethyl 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate
CID 134632352
ethyl 3-[5-acetamido-2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 70806282
ethyl 2-[2-ethoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170998059
ethyl 3-[2-bromo-5-(trifluoromethoxy)phenyl]propanoate
CID 134632420
3-[2-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 67444349
ethyl 3-[2-fluoro-4-[[4-[(4-methylphenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]methylamino]phenyl]propanoate
CID 23157596
ethyl 2-[2-(4-tert-butylbenzoyl)-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate
CID 58007711
ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate
CID 122642075

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)anilino]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)anilino]phenyl]propanoate (CID 58007904) is ethyl 3-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)anilino]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)anilino]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)anilino]phenyl]propanoate is CCOC(=O)CCc1cc(Nc2ccc(OC(F)(F)F)cc2)ccc1OCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 3-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)anilino]phenyl]propanoate?
The InChIKey is YLCQTPMFPVECQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3NO4/c1-5-35-27(34)17-8-21-18-24(33-23-11-14-25(15-12-23)37-29(30,31)32)13-16-26(21)36-19-20-6-9-22(10-7-20)28(2,3)4/h6-7,9-16,18,33H,5,8,17,19H2,1-4H3.
What are the key properties of ethyl 3-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)anilino]phenyl]propanoate?
ethyl 3-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)anilino]phenyl]propanoate has a molecular weight of 515.57 g/mol, XLogP of 7.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)anilino]phenyl]propanoate is sourced from PubChem (CID 58007904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).