3-[[4-[(Z)-4-oxo-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid

C28H19F6NO7 — CID 59125636

IUPAC3-[[4-[(Z)-4-oxo-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(=O)/C(=C\C(=O)c2cccc(OC(F)(F)F)c2)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H19F6NO7/c29-27(30,31)41-20-10-8-16(9-11-20)22(15-23(36)19-2-1-3-21(14-19)42-28(32,33)34)25(39)17-4-6-18(7-5-17)26(40)35-13-12-24(37)38/h1-11,14-15H,12-13H2,(H,35,40)(H,37,38)/b22-15-
InChIKeyZIQYVWLVEWOIEQ-JCMHNJIXSA-N
MW595.45 g/mol
LogP5.84
Rot. Bonds11

About 3-[[4-[(Z)-4-oxo-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid

3-[[4-[(Z)-4-oxo-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid (PubChem CID 59125636) has the molecular formula C28H19F6NO7 and a molecular weight of 595.45 g/mol. Its IUPAC name is 3-[[4-[(Z)-4-oxo-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(Z)-4-oxo-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid
PubChem CID59125636
Molecular FormulaC28H19F6NO7
Molecular Weight595.45 g/mol
Exact Mass595.11
IUPAC Name3-[[4-[(Z)-4-oxo-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(=O)/C(=C\C(=O)c2cccc(OC(F)(F)F)c2)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H19F6NO7/c29-27(30,31)41-20-10-8-16(9-11-20)22(15-23(36)19-2-1-3-21(14-19)42-28(32,33)34)25(39)17-4-6-18(7-5-17)26(40)35-13-12-24(37)38/h1-11,14-15H,12-13H2,(H,35,40)(H,37,38)/b22-15-
InChIKeyZIQYVWLVEWOIEQ-JCMHNJIXSA-N
XLogP5.84
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.45
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid
CID 20742335
3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid
CID 162578885
3-[[4-methyl-3-[1-[3-(trifluoromethoxy)phenyl]ethylideneamino]benzoyl]amino]propanoic acid
CID 142256739
3-[[4-[(E)-3-(4-tert-butylanilino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]benzoyl]amino]propanoic acid
CID 23508844
3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
CID 11852244
3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11852851
3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11851645
N-[4-oxo-4-[4-(trifluoromethoxy)anilino]butyl]benzamide
CID 39753699
N-benzyl-3-(trifluoromethoxy)benzamide
CID 175307745
N-[3-(3-hydroxyphenoxy)propyl]-4-(trifluoromethoxy)benzamide
CID 142629544
2-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242442
3-[[4-[[2-(4-methylphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]benzoyl]amino]propanoic acid
CID 71053670

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(Z)-4-oxo-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(Z)-4-oxo-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid (CID 59125636) is 3-[[4-[(Z)-4-oxo-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(Z)-4-oxo-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(Z)-4-oxo-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(C(=O)/C(=C\C(=O)c2cccc(OC(F)(F)F)c2)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[[4-[(Z)-4-oxo-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid?
The InChIKey is ZIQYVWLVEWOIEQ-JCMHNJIXSA-N. The full InChI is InChI=1S/C28H19F6NO7/c29-27(30,31)41-20-10-8-16(9-11-20)22(15-23(36)19-2-1-3-21(14-19)42-28(32,33)34)25(39)17-4-6-18(7-5-17)26(40)35-13-12-24(37)38/h1-11,14-15H,12-13H2,(H,35,40)(H,37,38)/b22-15-.
What are the key properties of 3-[[4-[(Z)-4-oxo-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid?
3-[[4-[(Z)-4-oxo-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid has a molecular weight of 595.45 g/mol, XLogP of 5.84, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(Z)-4-oxo-4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59125636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).