butyl 4-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]benzoate

C24H26N2O6 — CID 18225441

IUPACbutyl 4-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)/C(=C/c2ccccc2)NC(C)=O)cc1
InChIInChI=1S/C24H26N2O6/c1-3-4-14-31-23(29)19-10-12-20(13-11-19)26-22(28)16-32-24(30)21(25-17(2)27)15-18-8-6-5-7-9-18/h5-13,15H,3-4,14,16H2,1-2H3,(H,25,27)(H,26,28)/b21-15-
InChIKeyDQQMKAWRKZAQSU-QNGOZBTKSA-N
MW438.48 g/mol
LogP3.30
Rot. Bonds10

About butyl 4-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]benzoate

butyl 4-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]benzoate (PubChem CID 18225441) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is butyl 4-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]benzoate
PubChem CID18225441
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Namebutyl 4-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)/C(=C/c2ccccc2)NC(C)=O)cc1
InChIInChI=1S/C24H26N2O6/c1-3-4-14-31-23(29)19-10-12-20(13-11-19)26-22(28)16-32-24(30)21(25-17(2)27)15-18-8-6-5-7-9-18/h5-13,15H,3-4,14,16H2,1-2H3,(H,25,27)(H,26,28)/b21-15-
InChIKeyDQQMKAWRKZAQSU-QNGOZBTKSA-N
XLogP3.30
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]benzoate with MolForge

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Related Compounds

propyl (Z)-2-acetamido-3-phenylprop-2-enoate
CID 12635852
butyl 4-[[2-[(Z)-benzylideneamino]oxyacetyl]amino]benzoate
CID 7644073
[2-(3-methoxyanilino)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 2610170
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284695
[2-(3-methylsulfanylanilino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284877
[2-oxo-2-(4-propylphenyl)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7229310
butyl 4-(decanoylamino)benzoate
CID 3404776
butyl 4-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]benzoate
CID 74267716
propyl 4-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoate
CID 6380758
butyl 4-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 7767166
butyl 4-[[2-(2-ethylphenoxy)acetyl]amino]benzoate
CID 19175455

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]benzoate (CID 18225441) is butyl 4-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)COC(=O)/C(=C/c2ccccc2)NC(C)=O)cc1.
What is the InChIKey of butyl 4-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]benzoate?
The InChIKey is DQQMKAWRKZAQSU-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-3-4-14-31-23(29)19-10-12-20(13-11-19)26-22(28)16-32-24(30)21(25-17(2)27)15-18-8-6-5-7-9-18/h5-13,15H,3-4,14,16H2,1-2H3,(H,25,27)(H,26,28)/b21-15-.
What are the key properties of butyl 4-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]benzoate?
butyl 4-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]benzoate has a molecular weight of 438.48 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 18225441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).