[(E)-3-phenylprop-2-enyl] 2-[(4-bromobenzoyl)amino]acetate

C18H16BrNO3 — CID 9364237

IUPAC[(E)-3-phenylprop-2-enyl] 2-[(4-bromobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Br)cc1)OC/C=C/c1ccccc1
InChIInChI=1S/C18H16BrNO3/c19-16-10-8-15(9-11-16)18(22)20-13-17(21)23-12-4-7-14-5-2-1-3-6-14/h1-11H,12-13H2,(H,20,22)/b7-4+
InChIKeyJKNGHZGGNPVDAJ-QPJJXVBHSA-N
MW374.23 g/mol
LogP3.44
Rot. Bonds6

About [(E)-3-phenylprop-2-enyl] 2-[(4-bromobenzoyl)amino]acetate

[(E)-3-phenylprop-2-enyl] 2-[(4-bromobenzoyl)amino]acetate (PubChem CID 9364237) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 2-[(4-bromobenzoyl)amino]acetate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 2-[(4-bromobenzoyl)amino]acetate
PubChem CID9364237
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name[(E)-3-phenylprop-2-enyl] 2-[(4-bromobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Br)cc1)OC/C=C/c1ccccc1
InChIInChI=1S/C18H16BrNO3/c19-16-10-8-15(9-11-16)18(22)20-13-17(21)23-12-4-7-14-5-2-1-3-6-14/h1-11H,12-13H2,(H,20,22)/b7-4+
InChIKeyJKNGHZGGNPVDAJ-QPJJXVBHSA-N
XLogP3.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(E)-3-phenylprop-2-enyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880448
[(E)-3-phenylprop-2-enyl] 2-(furan-2-carbonylamino)acetate
CID 46791465
[(E)-3-phenylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 5386708
cyanomethyl 2-[(4-bromobenzoyl)amino]acetate
CID 9364242
3-phenylprop-2-enyl 3-bromobenzoate
CID 4616313
2-(3-bromophenoxy)ethyl 2-[(4-bromobenzoyl)amino]acetate
CID 2407342
[(E)-3-phenylprop-2-enyl] 2-(4-chloroanilino)acetate
CID 164678558
(2-methoxyphenyl)methyl 2-[(4-bromobenzoyl)amino]acetate
CID 9364238
[(Z)-3-phenylprop-2-enyl] 4-hydroxybenzoate
CID 97380584
[(E)-3-(4-bromophenyl)prop-2-enyl] methyl carbonate
CID 23630652
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate
CID 86005171

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 2-[(4-bromobenzoyl)amino]acetate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 2-[(4-bromobenzoyl)amino]acetate (CID 9364237) is [(E)-3-phenylprop-2-enyl] 2-[(4-bromobenzoyl)amino]acetate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 2-[(4-bromobenzoyl)amino]acetate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 2-[(4-bromobenzoyl)amino]acetate is O=C(CNC(=O)c1ccc(Br)cc1)OC/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 2-[(4-bromobenzoyl)amino]acetate?
The InChIKey is JKNGHZGGNPVDAJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H16BrNO3/c19-16-10-8-15(9-11-16)18(22)20-13-17(21)23-12-4-7-14-5-2-1-3-6-14/h1-11H,12-13H2,(H,20,22)/b7-4+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 2-[(4-bromobenzoyl)amino]acetate?
[(E)-3-phenylprop-2-enyl] 2-[(4-bromobenzoyl)amino]acetate has a molecular weight of 374.23 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 2-[(4-bromobenzoyl)amino]acetate is sourced from PubChem (CID 9364237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).