tert-butyl (E)-2-(2-acetamidobenzoyl)-3-(4-bromophenyl)prop-2-enoate

C22H22BrNO4 — CID 46211731

IUPACtert-butyl (E)-2-(2-acetamidobenzoyl)-3-(4-bromophenyl)prop-2-enoate
SMILESCC(=O)Nc1ccccc1C(=O)/C(=C\c1ccc(Br)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H22BrNO4/c1-14(25)24-19-8-6-5-7-17(19)20(26)18(21(27)28-22(2,3)4)13-15-9-11-16(23)12-10-15/h5-13H,1-4H3,(H,24,25)/b18-13+
InChIKeyFKMQFNNMJPZAKA-QGOAFFKASA-N
MW444.33 g/mol
LogP5.02
Rot. Bonds5

About tert-butyl (E)-2-(2-acetamidobenzoyl)-3-(4-bromophenyl)prop-2-enoate

tert-butyl (E)-2-(2-acetamidobenzoyl)-3-(4-bromophenyl)prop-2-enoate (PubChem CID 46211731) has the molecular formula C22H22BrNO4 and a molecular weight of 444.33 g/mol. Its IUPAC name is tert-butyl (E)-2-(2-acetamidobenzoyl)-3-(4-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-2-(2-acetamidobenzoyl)-3-(4-bromophenyl)prop-2-enoate
PubChem CID46211731
Molecular FormulaC22H22BrNO4
Molecular Weight444.33 g/mol
Exact Mass443.07
IUPAC Nametert-butyl (E)-2-(2-acetamidobenzoyl)-3-(4-bromophenyl)prop-2-enoate
SMILESCC(=O)Nc1ccccc1C(=O)/C(=C\c1ccc(Br)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H22BrNO4/c1-14(25)24-19-8-6-5-7-17(19)20(26)18(21(27)28-22(2,3)4)13-15-9-11-16(23)12-10-15/h5-13H,1-4H3,(H,24,25)/b18-13+
InChIKeyFKMQFNNMJPZAKA-QGOAFFKASA-N
XLogP5.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.33
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobut-1-enyl]phenyl]phenyl]methylidene]-3-oxobutanoate
CID 72568896
ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate
CID 5388477
ditert-butyl 2-[(4-aminophenyl)methylidene]propanedioate
CID 89047288
4-bromophenol;N-(2-hydroxyphenyl)acetamide
CID 175122442
2,3,3-trimethylbutan-2-yl 2-acetamidobenzoate
CID 122596329
methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate
CID 16664756
2-acetamidobenzoyl chloride
CID 12520814
ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
CID 5388614
methyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate
CID 890488
2-acetamido-N-(5-bromo-2-pyridinyl)benzamide
CID 166872715
2-acetamido-3-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxoprop-1-enyl]phenyl]propanoic acid
CID 67729840
methyl (Z)-2-(2-chlorobenzoyl)-3-phenylprop-2-enoate
CID 101398974

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-2-(2-acetamidobenzoyl)-3-(4-bromophenyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-2-(2-acetamidobenzoyl)-3-(4-bromophenyl)prop-2-enoate (CID 46211731) is tert-butyl (E)-2-(2-acetamidobenzoyl)-3-(4-bromophenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-2-(2-acetamidobenzoyl)-3-(4-bromophenyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-2-(2-acetamidobenzoyl)-3-(4-bromophenyl)prop-2-enoate is CC(=O)Nc1ccccc1C(=O)/C(=C\c1ccc(Br)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-2-(2-acetamidobenzoyl)-3-(4-bromophenyl)prop-2-enoate?
The InChIKey is FKMQFNNMJPZAKA-QGOAFFKASA-N. The full InChI is InChI=1S/C22H22BrNO4/c1-14(25)24-19-8-6-5-7-17(19)20(26)18(21(27)28-22(2,3)4)13-15-9-11-16(23)12-10-15/h5-13H,1-4H3,(H,24,25)/b18-13+.
What are the key properties of tert-butyl (E)-2-(2-acetamidobenzoyl)-3-(4-bromophenyl)prop-2-enoate?
tert-butyl (E)-2-(2-acetamidobenzoyl)-3-(4-bromophenyl)prop-2-enoate has a molecular weight of 444.33 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-2-(2-acetamidobenzoyl)-3-(4-bromophenyl)prop-2-enoate is sourced from PubChem (CID 46211731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).