ethyl 4-[(4-bromo-5-phenylpenta-2,4-dienoyl)amino]benzoate

C20H18BrNO3 — CID 3512602

IUPACethyl 4-[(4-bromo-5-phenylpenta-2,4-dienoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C=CC(Br)=Cc2ccccc2)cc1
InChIInChI=1S/C20H18BrNO3/c1-2-25-20(24)16-8-11-18(12-9-16)22-19(23)13-10-17(21)14-15-6-4-3-5-7-15/h3-14H,2H2,1H3,(H,22,23)
InChIKeyIDXWUJBIELFPMO-UHFFFAOYSA-N
MW400.27 g/mol
LogP4.79
Rot. Bonds6

About ethyl 4-[(4-bromo-5-phenylpenta-2,4-dienoyl)amino]benzoate

ethyl 4-[(4-bromo-5-phenylpenta-2,4-dienoyl)amino]benzoate (PubChem CID 3512602) has the molecular formula C20H18BrNO3 and a molecular weight of 400.27 g/mol. Its IUPAC name is ethyl 4-[(4-bromo-5-phenylpenta-2,4-dienoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-bromo-5-phenylpenta-2,4-dienoyl)amino]benzoate
PubChem CID3512602
Molecular FormulaC20H18BrNO3
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Nameethyl 4-[(4-bromo-5-phenylpenta-2,4-dienoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C=CC(Br)=Cc2ccccc2)cc1
InChIInChI=1S/C20H18BrNO3/c1-2-25-20(24)16-8-11-18(12-9-16)22-19(23)13-10-17(21)14-15-6-4-3-5-7-15/h3-14H,2H2,1H3,(H,22,23)
InChIKeyIDXWUJBIELFPMO-UHFFFAOYSA-N
XLogP4.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 766245
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CID 766243
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CID 887040
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ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
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CID 23658634
ethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4152115
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CID 5430854

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-bromo-5-phenylpenta-2,4-dienoyl)amino]benzoate?
The IUPAC name of ethyl 4-[(4-bromo-5-phenylpenta-2,4-dienoyl)amino]benzoate (CID 3512602) is ethyl 4-[(4-bromo-5-phenylpenta-2,4-dienoyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(4-bromo-5-phenylpenta-2,4-dienoyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(4-bromo-5-phenylpenta-2,4-dienoyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)C=CC(Br)=Cc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[(4-bromo-5-phenylpenta-2,4-dienoyl)amino]benzoate?
The InChIKey is IDXWUJBIELFPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO3/c1-2-25-20(24)16-8-11-18(12-9-16)22-19(23)13-10-17(21)14-15-6-4-3-5-7-15/h3-14H,2H2,1H3,(H,22,23).
What are the key properties of ethyl 4-[(4-bromo-5-phenylpenta-2,4-dienoyl)amino]benzoate?
ethyl 4-[(4-bromo-5-phenylpenta-2,4-dienoyl)amino]benzoate has a molecular weight of 400.27 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-bromo-5-phenylpenta-2,4-dienoyl)amino]benzoate is sourced from PubChem (CID 3512602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).