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

C17H16BrNO2 — CID 164678559

IUPAC[(E)-3-phenylprop-2-enyl] 2-(4-bromoanilino)acetate
SMILESO=C(CNc1ccc(Br)cc1)OC/C=C/c1ccccc1
InChIInChI=1S/C17H16BrNO2/c18-15-8-10-16(11-9-15)19-13-17(20)21-12-4-7-14-5-2-1-3-6-14/h1-11,19H,12-13H2/b7-4+
InChIKeyLZUWICLVCMFSIA-QPJJXVBHSA-N
MW346.22 g/mol
LogP4.12
Rot. Bonds6

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

[(E)-3-phenylprop-2-enyl] 2-(4-bromoanilino)acetate (PubChem CID 164678559) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 2-(4-bromoanilino)acetate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 2-(4-bromoanilino)acetate
PubChem CID164678559
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name[(E)-3-phenylprop-2-enyl] 2-(4-bromoanilino)acetate
SMILESO=C(CNc1ccc(Br)cc1)OC/C=C/c1ccccc1
InChIInChI=1S/C17H16BrNO2/c18-15-8-10-16(11-9-15)19-13-17(20)21-12-4-7-14-5-2-1-3-6-14/h1-11,19H,12-13H2/b7-4+
InChIKeyLZUWICLVCMFSIA-QPJJXVBHSA-N
XLogP4.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetate
CID 2769706
[2-(2-bromoanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2397354
Ethyl 2-[[(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate
CID 2862045
Ethyl 2-(((5-bromo-2-((ethoxycarbonyl)amino)phenyl)(phenyl)methyl)amino)acetate
CID 2870262
Methyl 2-[[(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate
CID 2870391
Ethyl [(4-bromophenyl)amino]acetate
CID 302643
benzyl (2R)-2-(4-bromoanilino)-3,3,3-trifluoropropanoate
CID 164675539
[(E)-3-(4-fluorophenyl)prop-2-enyl] 2-(4-methylanilino)acetate
CID 164678561
(2S)-2-[(R)-(4-bromoanilino)-phenylmethyl]-2H-furan-5-one
CID 102433362
ethyl (Z)-3-(4-bromoanilino)-3-phenylprop-2-enoate
CID 11688796
Alanine, N-(4-bromophenyl)-, ethyl ester
CID 13532088
[(E)-3-phenylprop-2-enyl] 2-(4-methylanilino)acetate
CID 60203029

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 2-(4-bromoanilino)acetate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 2-(4-bromoanilino)acetate (CID 164678559) is [(E)-3-phenylprop-2-enyl] 2-(4-bromoanilino)acetate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 2-(4-bromoanilino)acetate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 2-(4-bromoanilino)acetate is O=C(CNc1ccc(Br)cc1)OC/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 2-(4-bromoanilino)acetate?
The InChIKey is LZUWICLVCMFSIA-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H16BrNO2/c18-15-8-10-16(11-9-15)19-13-17(20)21-12-4-7-14-5-2-1-3-6-14/h1-11,19H,12-13H2/b7-4+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 2-(4-bromoanilino)acetate?
[(E)-3-phenylprop-2-enyl] 2-(4-bromoanilino)acetate has a molecular weight of 346.22 g/mol, XLogP of 4.12, 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-bromoanilino)acetate is sourced from PubChem (CID 164678559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).