(Z)-4-oxo-4-[4-[4-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]prop-2-enoyl]oxybutyl]anilino]but-2-enoic acid

C33H32F3NO6 — CID 166980292

IUPAC(Z)-4-oxo-4-[4-[4-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]prop-2-enoyl]oxybutyl]anilino]but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc(CCCCOC(=O)/C=C/c2ccc(-c3ccc(OCCCC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C33H32F3NO6/c34-33(35,36)21-3-23-42-29-16-12-27(13-17-29)26-10-5-25(6-11-26)9-20-32(41)43-22-2-1-4-24-7-14-28(15-8-24)37-30(38)18-19-31(39)40/h5-20H,1-4,21-23H2,(H,37,38)(H,39,40)/b19-18-,20-9+
InChIKeyOFKTZGXXVRELJV-OAXSPEODSA-N
MW595.61 g/mol
LogP7.23
Rot. Bonds15

About (Z)-4-oxo-4-[4-[4-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]prop-2-enoyl]oxybutyl]anilino]but-2-enoic acid

(Z)-4-oxo-4-[4-[4-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]prop-2-enoyl]oxybutyl]anilino]but-2-enoic acid (PubChem CID 166980292) has the molecular formula C33H32F3NO6 and a molecular weight of 595.61 g/mol. Its IUPAC name is (Z)-4-oxo-4-[4-[4-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]prop-2-enoyl]oxybutyl]anilino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-[4-[4-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]prop-2-enoyl]oxybutyl]anilino]but-2-enoic acid
PubChem CID166980292
Molecular FormulaC33H32F3NO6
Molecular Weight595.61 g/mol
Exact Mass595.22
IUPAC Name(Z)-4-oxo-4-[4-[4-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]prop-2-enoyl]oxybutyl]anilino]but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc(CCCCOC(=O)/C=C/c2ccc(-c3ccc(OCCCC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C33H32F3NO6/c34-33(35,36)21-3-23-42-29-16-12-27(13-17-29)26-10-5-25(6-11-26)9-20-32(41)43-22-2-1-4-24-7-14-28(15-8-24)37-30(38)18-19-31(39)40/h5-20H,1-4,21-23H2,(H,37,38)(H,39,40)/b19-18-,20-9+
InChIKeyOFKTZGXXVRELJV-OAXSPEODSA-N
XLogP7.23
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.61
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-4-oxo-4-[4-[4-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]prop-2-enoyl]oxybutyl]anilino]but-2-enoic acid with MolForge

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Related Compounds

[4-[(E)-3-oxo-3-(2-phenylethoxy)prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 163559377
(Z)-4-[4-(2-hydroxyethoxy)anilino]-4-oxobut-2-enoic acid
CID 146213829
[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate
CID 91482458
4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate
CID 102145573
(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 89400808
(Z)-4-[6-[4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]phenoxy]hexylamino]-4-oxobut-2-enoic acid
CID 67562545
ethyl 3-[4-[2-[4-(5,5,5-trifluoropentoxy)phenyl]acetyl]phenyl]prop-2-enoate
CID 76774089
N-(4-hexoxyphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 4939379
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420
2-chloro-5-[[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 10298471
1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one
CID 91073436
4-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexyl)phenyl]methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate
CID 89401456

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-[4-[4-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]prop-2-enoyl]oxybutyl]anilino]but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-[4-[4-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]prop-2-enoyl]oxybutyl]anilino]but-2-enoic acid (CID 166980292) is (Z)-4-oxo-4-[4-[4-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]prop-2-enoyl]oxybutyl]anilino]but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-[4-[4-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]prop-2-enoyl]oxybutyl]anilino]but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-[4-[4-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]prop-2-enoyl]oxybutyl]anilino]but-2-enoic acid is O=C(O)/C=C\C(=O)Nc1ccc(CCCCOC(=O)/C=C/c2ccc(-c3ccc(OCCCC(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of (Z)-4-oxo-4-[4-[4-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]prop-2-enoyl]oxybutyl]anilino]but-2-enoic acid?
The InChIKey is OFKTZGXXVRELJV-OAXSPEODSA-N. The full InChI is InChI=1S/C33H32F3NO6/c34-33(35,36)21-3-23-42-29-16-12-27(13-17-29)26-10-5-25(6-11-26)9-20-32(41)43-22-2-1-4-24-7-14-28(15-8-24)37-30(38)18-19-31(39)40/h5-20H,1-4,21-23H2,(H,37,38)(H,39,40)/b19-18-,20-9+.
What are the key properties of (Z)-4-oxo-4-[4-[4-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]prop-2-enoyl]oxybutyl]anilino]but-2-enoic acid?
(Z)-4-oxo-4-[4-[4-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]prop-2-enoyl]oxybutyl]anilino]but-2-enoic acid has a molecular weight of 595.61 g/mol, XLogP of 7.23, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-[4-[4-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]prop-2-enoyl]oxybutyl]anilino]but-2-enoic acid is sourced from PubChem (CID 166980292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).