2-[4-bromo-2-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetic acid

C21H19BrN2O4 — CID 126258330

IUPAC2-[4-bromo-2-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetic acid
SMILESN#C/C(=C/c1cc(Br)ccc1OCC(=O)O)C(=O)NCCCc1ccccc1
InChIInChI=1S/C21H19BrN2O4/c22-18-8-9-19(28-14-20(25)26)16(12-18)11-17(13-23)21(27)24-10-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12H,4,7,10,14H2,(H,24,27)(H,25,26)/b17-11-
InChIKeyQYCFPSURLUNCOQ-BOPFTXTBSA-N
MW443.30 g/mol
LogP3.57
Rot. Bonds9

About 2-[4-bromo-2-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetic acid

2-[4-bromo-2-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetic acid (PubChem CID 126258330) has the molecular formula C21H19BrN2O4 and a molecular weight of 443.30 g/mol. Its IUPAC name is 2-[4-bromo-2-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetic acid
PubChem CID126258330
Molecular FormulaC21H19BrN2O4
Molecular Weight443.30 g/mol
Exact Mass442.05
IUPAC Name2-[4-bromo-2-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetic acid
SMILESN#C/C(=C/c1cc(Br)ccc1OCC(=O)O)C(=O)NCCCc1ccccc1
InChIInChI=1S/C21H19BrN2O4/c22-18-8-9-19(28-14-20(25)26)16(12-18)11-17(13-23)21(27)24-10-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12H,4,7,10,14H2,(H,24,27)(H,25,26)/b17-11-
InChIKeyQYCFPSURLUNCOQ-BOPFTXTBSA-N
XLogP3.57
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(5-bromo-2-phenylmethoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 19183825
(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 8862977
(Z)-3-(5-bromo-3-ethoxy-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126236232
(Z)-3-(4-bromophenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126240561
(Z)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126248858
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126244030
(Z)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126238354
(E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126273804
ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2-methoxyphenoxy]acetate
CID 126247715
(Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126238297
(Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)prop-2-enamide
CID 126245570
(Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126227891

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-bromo-2-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetic acid (CID 126258330) is 2-[4-bromo-2-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-bromo-2-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetic acid is N#C/C(=C/c1cc(Br)ccc1OCC(=O)O)C(=O)NCCCc1ccccc1.
What is the InChIKey of 2-[4-bromo-2-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetic acid?
The InChIKey is QYCFPSURLUNCOQ-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H19BrN2O4/c22-18-8-9-19(28-14-20(25)26)16(12-18)11-17(13-23)21(27)24-10-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12H,4,7,10,14H2,(H,24,27)(H,25,26)/b17-11-.
What are the key properties of 2-[4-bromo-2-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetic acid?
2-[4-bromo-2-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetic acid has a molecular weight of 443.30 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 126258330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).