ethyl (2R)-2-(4-bromoanilino)-4-phenylbut-3-ynoate

C18H16BrNO2 — CID 154718066

IUPACethyl (2R)-2-(4-bromoanilino)-4-phenylbut-3-ynoate
SMILESCCOC(=O)[C@@H](C#Cc1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C18H16BrNO2/c1-2-22-18(21)17(13-8-14-6-4-3-5-7-14)20-16-11-9-15(19)10-12-16/h3-7,9-12,17,20H,2H2,1H3/t17-/m1/s1
InChIKeyNLWFYTKFPKUMLT-QGZVFWFLSA-N
MW358.24 g/mol
LogP3.84
Rot. Bonds4

About ethyl (2R)-2-(4-bromoanilino)-4-phenylbut-3-ynoate

ethyl (2R)-2-(4-bromoanilino)-4-phenylbut-3-ynoate (PubChem CID 154718066) has the molecular formula C18H16BrNO2 and a molecular weight of 358.24 g/mol. Its IUPAC name is ethyl (2R)-2-(4-bromoanilino)-4-phenylbut-3-ynoate.

Molecular Properties

Compound Nameethyl (2R)-2-(4-bromoanilino)-4-phenylbut-3-ynoate
PubChem CID154718066
Molecular FormulaC18H16BrNO2
Molecular Weight358.24 g/mol
Exact Mass357.04
IUPAC Nameethyl (2R)-2-(4-bromoanilino)-4-phenylbut-3-ynoate
SMILESCCOC(=O)[C@@H](C#Cc1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C18H16BrNO2/c1-2-22-18(21)17(13-8-14-6-4-3-5-7-14)20-16-11-9-15(19)10-12-16/h3-7,9-12,17,20H,2H2,1H3/t17-/m1/s1
InChIKeyNLWFYTKFPKUMLT-QGZVFWFLSA-N
XLogP3.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl (2R)-2-(4-methylanilino)-4-phenylbut-3-ynoate
CID 154717754
ethyl 2-anilino-2-(4-bromophenyl)acetate
CID 60992186
ethyl 3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoate
CID 75062409
ethyl 2-(4-bromoanilino)-2-(2-methylphenyl)acetate
CID 60993848
ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate
CID 23248824
ethyl 2-(4-bromoanilino)-3-methylpentanoate
CID 61319158
ethyl 2-(dibenzylamino)-4-phenylbut-3-ynoate
CID 86069558
ethyl 2-(3-phenylprop-2-ynylamino)propanoate
CID 62340198
N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]aniline
CID 11371889
ethyl 2-[anilino-(4-bromophenyl)methyl]prop-2-enoate
CID 123595092
ethyl 2-(4-bromoanilino)-4-methoxy-3-methylbutanoate
CID 116502034
[1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate
CID 16752336

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(4-bromoanilino)-4-phenylbut-3-ynoate?
The IUPAC name of ethyl (2R)-2-(4-bromoanilino)-4-phenylbut-3-ynoate (CID 154718066) is ethyl (2R)-2-(4-bromoanilino)-4-phenylbut-3-ynoate.
What is the SMILES notation for ethyl (2R)-2-(4-bromoanilino)-4-phenylbut-3-ynoate?
The canonical SMILES for ethyl (2R)-2-(4-bromoanilino)-4-phenylbut-3-ynoate is CCOC(=O)[C@@H](C#Cc1ccccc1)Nc1ccc(Br)cc1.
What is the InChIKey of ethyl (2R)-2-(4-bromoanilino)-4-phenylbut-3-ynoate?
The InChIKey is NLWFYTKFPKUMLT-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H16BrNO2/c1-2-22-18(21)17(13-8-14-6-4-3-5-7-14)20-16-11-9-15(19)10-12-16/h3-7,9-12,17,20H,2H2,1H3/t17-/m1/s1.
What are the key properties of ethyl (2R)-2-(4-bromoanilino)-4-phenylbut-3-ynoate?
ethyl (2R)-2-(4-bromoanilino)-4-phenylbut-3-ynoate has a molecular weight of 358.24 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(4-bromoanilino)-4-phenylbut-3-ynoate is sourced from PubChem (CID 154718066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).