[2-ethoxy-4-(1-methoxyethenyl)phenyl] 4-[3-(methylcarbamoyl)-4-[1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethenylamino]phenyl]butanoate

C38H37F3N2O5 — CID 143216302

IUPAC[2-ethoxy-4-(1-methoxyethenyl)phenyl] 4-[3-(methylcarbamoyl)-4-[1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethenylamino]phenyl]butanoate
SMILESC=C(OC)c1ccc(OC(=O)CCCc2ccc(NC(=C)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(C(=O)NC)c2)c(OCC)c1
InChIInChI=1S/C38H37F3N2O5/c1-6-47-35-23-28(25(3)46-5)17-21-34(35)48-36(44)13-9-10-26-14-20-33(32(22-26)37(45)42-4)43-24(2)30-11-7-8-12-31(30)27-15-18-29(19-16-27)38(39,40)41/h7-8,11-12,14-23,43H,2-3,6,9-10,13H2,1,4-5H3,(H,42,45)
InChIKeyMUUVWLZEEXUWOJ-UHFFFAOYSA-N
MW658.72 g/mol
LogP8.76
Rot. Bonds14

About [2-ethoxy-4-(1-methoxyethenyl)phenyl] 4-[3-(methylcarbamoyl)-4-[1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethenylamino]phenyl]butanoate

[2-ethoxy-4-(1-methoxyethenyl)phenyl] 4-[3-(methylcarbamoyl)-4-[1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethenylamino]phenyl]butanoate (PubChem CID 143216302) has the molecular formula C38H37F3N2O5 and a molecular weight of 658.72 g/mol. Its IUPAC name is [2-ethoxy-4-(1-methoxyethenyl)phenyl] 4-[3-(methylcarbamoyl)-4-[1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethenylamino]phenyl]butanoate.

Molecular Properties

Compound Name[2-ethoxy-4-(1-methoxyethenyl)phenyl] 4-[3-(methylcarbamoyl)-4-[1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethenylamino]phenyl]butanoate
PubChem CID143216302
Molecular FormulaC38H37F3N2O5
Molecular Weight658.72 g/mol
Exact Mass658.27
IUPAC Name[2-ethoxy-4-(1-methoxyethenyl)phenyl] 4-[3-(methylcarbamoyl)-4-[1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethenylamino]phenyl]butanoate
SMILESC=C(OC)c1ccc(OC(=O)CCCc2ccc(NC(=C)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(C(=O)NC)c2)c(OCC)c1
InChIInChI=1S/C38H37F3N2O5/c1-6-47-35-23-28(25(3)46-5)17-21-34(35)48-36(44)13-9-10-26-14-20-33(32(22-26)37(45)42-4)43-24(2)30-11-7-8-12-31(30)27-15-18-29(19-16-27)38(39,40)41/h7-8,11-12,14-23,43H,2-3,6,9-10,13H2,1,4-5H3,(H,42,45)
InChIKeyMUUVWLZEEXUWOJ-UHFFFAOYSA-N
XLogP8.76
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.72
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
CID 11607067
[2-(dimethylamino)-2-oxoethyl] 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
CID 11700403
2-phenylmethoxyethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
CID 11700534
pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
CID 11556689
methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]-3-propan-2-ylbenzoate
CID 141251846
2-[3-(diethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 90719564
2-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-ethoxycarbonylbenzoic acid
CID 66677331
3,4-diethoxy-N-[2-(methylcarbamoyl)phenyl]benzamide
CID 34752310
ethyl 3-[3-ethoxy-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]phenyl]propanoate
CID 67072174
methyl 4-[4-(2-hydroxybutoxy)-3-phenylphenyl]butanoate
CID 22616555
diethyl 2-[[2-[3-ethoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate;ethyl 2-(4-amino-3-ethoxyphenyl)acetate
CID 157104931
4-methoxy-N,N-dimethyl-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide
CID 60537647

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-(1-methoxyethenyl)phenyl] 4-[3-(methylcarbamoyl)-4-[1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethenylamino]phenyl]butanoate?
The IUPAC name of [2-ethoxy-4-(1-methoxyethenyl)phenyl] 4-[3-(methylcarbamoyl)-4-[1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethenylamino]phenyl]butanoate (CID 143216302) is [2-ethoxy-4-(1-methoxyethenyl)phenyl] 4-[3-(methylcarbamoyl)-4-[1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethenylamino]phenyl]butanoate.
What is the SMILES notation for [2-ethoxy-4-(1-methoxyethenyl)phenyl] 4-[3-(methylcarbamoyl)-4-[1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethenylamino]phenyl]butanoate?
The canonical SMILES for [2-ethoxy-4-(1-methoxyethenyl)phenyl] 4-[3-(methylcarbamoyl)-4-[1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethenylamino]phenyl]butanoate is C=C(OC)c1ccc(OC(=O)CCCc2ccc(NC(=C)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(C(=O)NC)c2)c(OCC)c1.
What is the InChIKey of [2-ethoxy-4-(1-methoxyethenyl)phenyl] 4-[3-(methylcarbamoyl)-4-[1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethenylamino]phenyl]butanoate?
The InChIKey is MUUVWLZEEXUWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F3N2O5/c1-6-47-35-23-28(25(3)46-5)17-21-34(35)48-36(44)13-9-10-26-14-20-33(32(22-26)37(45)42-4)43-24(2)30-11-7-8-12-31(30)27-15-18-29(19-16-27)38(39,40)41/h7-8,11-12,14-23,43H,2-3,6,9-10,13H2,1,4-5H3,(H,42,45).
What are the key properties of [2-ethoxy-4-(1-methoxyethenyl)phenyl] 4-[3-(methylcarbamoyl)-4-[1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethenylamino]phenyl]butanoate?
[2-ethoxy-4-(1-methoxyethenyl)phenyl] 4-[3-(methylcarbamoyl)-4-[1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethenylamino]phenyl]butanoate has a molecular weight of 658.72 g/mol, XLogP of 8.76, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-(1-methoxyethenyl)phenyl] 4-[3-(methylcarbamoyl)-4-[1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethenylamino]phenyl]butanoate is sourced from PubChem (CID 143216302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).