[(E)-3-methyl-4-oxo-4-[4-[[(E)-3-phenylprop-2-enoyl]amino]butylamino]but-2-enyl] 4-methoxybenzoate

C26H30N2O5 — CID 46873470

IUPAC[(E)-3-methyl-4-oxo-4-[4-[[(E)-3-phenylprop-2-enoyl]amino]butylamino]but-2-enyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC/C=C(\C)C(=O)NCCCCNC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C26H30N2O5/c1-20(16-19-33-26(31)22-11-13-23(32-2)14-12-22)25(30)28-18-7-6-17-27-24(29)15-10-21-8-4-3-5-9-21/h3-5,8-16H,6-7,17-19H2,1-2H3,(H,27,29)(H,28,30)/b15-10+,20-16+
InChIKeyUXEVFTFWWUXKCP-XRSREISPSA-N
MW450.54 g/mol
LogP3.52
Rot. Bonds12

About [(E)-3-methyl-4-oxo-4-[4-[[(E)-3-phenylprop-2-enoyl]amino]butylamino]but-2-enyl] 4-methoxybenzoate

[(E)-3-methyl-4-oxo-4-[4-[[(E)-3-phenylprop-2-enoyl]amino]butylamino]but-2-enyl] 4-methoxybenzoate (PubChem CID 46873470) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is [(E)-3-methyl-4-oxo-4-[4-[[(E)-3-phenylprop-2-enoyl]amino]butylamino]but-2-enyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(E)-3-methyl-4-oxo-4-[4-[[(E)-3-phenylprop-2-enoyl]amino]butylamino]but-2-enyl] 4-methoxybenzoate
PubChem CID46873470
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name[(E)-3-methyl-4-oxo-4-[4-[[(E)-3-phenylprop-2-enoyl]amino]butylamino]but-2-enyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC/C=C(\C)C(=O)NCCCCNC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C26H30N2O5/c1-20(16-19-33-26(31)22-11-13-23(32-2)14-12-22)25(30)28-18-7-6-17-27-24(29)15-10-21-8-4-3-5-9-21/h3-5,8-16H,6-7,17-19H2,1-2H3,(H,27,29)(H,28,30)/b15-10+,20-16+
InChIKeyUXEVFTFWWUXKCP-XRSREISPSA-N
XLogP3.52
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.52
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'}

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Related Compounds

Tembamide
CID 177583
N-(4-methoxyphenethyl)benzamide
CID 3083797
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methoxybenzamide hydrochloride
CID 14783871
4-butoxy-N-[2-(3-methoxyphenoxy)ethyl]benzamide
CID 2222926
Benzamide, N,N'-(2,2-dimethyl-1,3-propanediyl)bis(4-methoxy-
CID 2850150
4-[2-(Acetylamino)ethoxy]benzoic acid
CID 660645
4-methoxy-N-(3-phenylpropyl)benzamide
CID 1744311
N-benzyl-4-methoxybenzamide
CID 346035
Acidissiminin
CID 6442730
Acetic acid [4-[oxo-(2-phenylethylamino)methyl]phenyl] ester
CID 743751
2-fluorobenzyl N-(4-methoxybenzoyl)glycinate
CID 1242129
4-butoxy-N-(2-phenylethyl)benzamide
CID 1735927

Frequently Asked Questions

What is the IUPAC name of [(E)-3-methyl-4-oxo-4-[4-[[(E)-3-phenylprop-2-enoyl]amino]butylamino]but-2-enyl] 4-methoxybenzoate?
The IUPAC name of [(E)-3-methyl-4-oxo-4-[4-[[(E)-3-phenylprop-2-enoyl]amino]butylamino]but-2-enyl] 4-methoxybenzoate (CID 46873470) is [(E)-3-methyl-4-oxo-4-[4-[[(E)-3-phenylprop-2-enoyl]amino]butylamino]but-2-enyl] 4-methoxybenzoate.
What is the SMILES notation for [(E)-3-methyl-4-oxo-4-[4-[[(E)-3-phenylprop-2-enoyl]amino]butylamino]but-2-enyl] 4-methoxybenzoate?
The canonical SMILES for [(E)-3-methyl-4-oxo-4-[4-[[(E)-3-phenylprop-2-enoyl]amino]butylamino]but-2-enyl] 4-methoxybenzoate is COc1ccc(C(=O)OC/C=C(\C)C(=O)NCCCCNC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of [(E)-3-methyl-4-oxo-4-[4-[[(E)-3-phenylprop-2-enoyl]amino]butylamino]but-2-enyl] 4-methoxybenzoate?
The InChIKey is UXEVFTFWWUXKCP-XRSREISPSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-20(16-19-33-26(31)22-11-13-23(32-2)14-12-22)25(30)28-18-7-6-17-27-24(29)15-10-21-8-4-3-5-9-21/h3-5,8-16H,6-7,17-19H2,1-2H3,(H,27,29)(H,28,30)/b15-10+,20-16+.
What are the key properties of [(E)-3-methyl-4-oxo-4-[4-[[(E)-3-phenylprop-2-enoyl]amino]butylamino]but-2-enyl] 4-methoxybenzoate?
[(E)-3-methyl-4-oxo-4-[4-[[(E)-3-phenylprop-2-enoyl]amino]butylamino]but-2-enyl] 4-methoxybenzoate has a molecular weight of 450.54 g/mol, XLogP of 3.52, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methyl-4-oxo-4-[4-[[(E)-3-phenylprop-2-enoyl]amino]butylamino]but-2-enyl] 4-methoxybenzoate is sourced from PubChem (CID 46873470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).