ethyl (E)-5-phenyl-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate

C23H24F3NO4 — CID 5375170

IUPACethyl (E)-5-phenyl-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate
SMILESCCOC(=O)/C=C/C(Cc1ccccc1)NC(=O)C(OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H24F3NO4/c1-3-31-20(28)15-14-19(16-17-10-6-4-7-11-17)27-21(29)22(30-2,23(24,25)26)18-12-8-5-9-13-18/h4-15,19H,3,16H2,1-2H3,(H,27,29)/b15-14+
InChIKeyRDFAHLYDJOBRLZ-CCEZHUSRSA-N
MW435.44 g/mol
LogP3.94
Rot. Bonds9

About ethyl (E)-5-phenyl-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate

ethyl (E)-5-phenyl-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate (PubChem CID 5375170) has the molecular formula C23H24F3NO4 and a molecular weight of 435.44 g/mol. Its IUPAC name is ethyl (E)-5-phenyl-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-phenyl-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate
PubChem CID5375170
Molecular FormulaC23H24F3NO4
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC Nameethyl (E)-5-phenyl-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate
SMILESCCOC(=O)/C=C/C(Cc1ccccc1)NC(=O)C(OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H24F3NO4/c1-3-31-20(28)15-14-19(16-17-10-6-4-7-11-17)27-21(29)22(30-2,23(24,25)26)18-12-8-5-9-13-18/h4-15,19H,3,16H2,1-2H3,(H,27,29)/b15-14+
InChIKeyRDFAHLYDJOBRLZ-CCEZHUSRSA-N
XLogP3.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-5-phenyl-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate with MolForge

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Related Compounds

(2R)-3-phenyl-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoic acid
CID 16681607
ethyl (2R)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]butanoate
CID 11371864
methyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate
CID 102095413
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate
CID 10023609
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
ethyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate
CID 71729094
(2S)-2-amino-3-[4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]phenyl]propanoic acid
CID 171561204
benzyl (Z,4R)-5-phenyl-4-(phenylmethoxycarbonylamino)pent-2-enoate
CID 177455806
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 69430453
ethyl (E,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 11291018
ethyl (E)-5-phenyl-4-[[3-phenyl-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoyl]amino]pent-2-enoate
CID 162533829
(2R)-2-(4-chlorophenyl)-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]acetic acid
CID 10069650

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-phenyl-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate?
The IUPAC name of ethyl (E)-5-phenyl-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate (CID 5375170) is ethyl (E)-5-phenyl-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate.
What is the SMILES notation for ethyl (E)-5-phenyl-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate?
The canonical SMILES for ethyl (E)-5-phenyl-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate is CCOC(=O)/C=C/C(Cc1ccccc1)NC(=O)C(OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (E)-5-phenyl-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate?
The InChIKey is RDFAHLYDJOBRLZ-CCEZHUSRSA-N. The full InChI is InChI=1S/C23H24F3NO4/c1-3-31-20(28)15-14-19(16-17-10-6-4-7-11-17)27-21(29)22(30-2,23(24,25)26)18-12-8-5-9-13-18/h4-15,19H,3,16H2,1-2H3,(H,27,29)/b15-14+.
What are the key properties of ethyl (E)-5-phenyl-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate?
ethyl (E)-5-phenyl-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate has a molecular weight of 435.44 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-phenyl-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate is sourced from PubChem (CID 5375170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).