2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]phenoxy]acetic acid

C20H16BrClN2O4 — CID 126247957

IUPAC2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]phenoxy]acetic acid
SMILESC[C@H](NC(=O)/C(C#N)=C\c1cc(Cl)c(OCC(=O)O)c(Br)c1)c1ccccc1
InChIInChI=1S/C20H16BrClN2O4/c1-12(14-5-3-2-4-6-14)24-20(27)15(10-23)7-13-8-16(21)19(17(22)9-13)28-11-18(25)26/h2-9,12H,11H2,1H3,(H,24,27)(H,25,26)/b15-7-/t12-/m0/s1
InChIKeyYMQOWTRJVKRHEP-CUTJPZLCSA-N
MW463.72 g/mol
LogP4.35
Rot. Bonds7

About 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]phenoxy]acetic acid

2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]phenoxy]acetic acid (PubChem CID 126247957) has the molecular formula C20H16BrClN2O4 and a molecular weight of 463.72 g/mol. Its IUPAC name is 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]phenoxy]acetic acid
PubChem CID126247957
Molecular FormulaC20H16BrClN2O4
Molecular Weight463.72 g/mol
Exact Mass462.00
IUPAC Name2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]phenoxy]acetic acid
SMILESC[C@H](NC(=O)/C(C#N)=C\c1cc(Cl)c(OCC(=O)O)c(Br)c1)c1ccccc1
InChIInChI=1S/C20H16BrClN2O4/c1-12(14-5-3-2-4-6-14)24-20(27)15(10-23)7-13-8-16(21)19(17(22)9-13)28-11-18(25)26/h2-9,12H,11H2,1H3,(H,24,27)(H,25,26)/b15-7-/t12-/m0/s1
InChIKeyYMQOWTRJVKRHEP-CUTJPZLCSA-N
XLogP4.35
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.72
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-bromo-5-chloro-4-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126242609
(Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126233782
(Z)-3-[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126245367
(E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 31057164
(Z)-2-cyano-3-(3,5-dibromo-4-prop-2-ynoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126261236
(Z)-2-cyano-3-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126256292
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 99881486
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126238501
2-[2-bromo-6-chloro-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1268946
(Z)-2-cyano-3-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126256433
(Z)-3-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126227097
(Z)-3-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126243193

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]phenoxy]acetic acid (CID 126247957) is 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]phenoxy]acetic acid is C[C@H](NC(=O)/C(C#N)=C\c1cc(Cl)c(OCC(=O)O)c(Br)c1)c1ccccc1.
What is the InChIKey of 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]phenoxy]acetic acid?
The InChIKey is YMQOWTRJVKRHEP-CUTJPZLCSA-N. The full InChI is InChI=1S/C20H16BrClN2O4/c1-12(14-5-3-2-4-6-14)24-20(27)15(10-23)7-13-8-16(21)19(17(22)9-13)28-11-18(25)26/h2-9,12H,11H2,1H3,(H,24,27)(H,25,26)/b15-7-/t12-/m0/s1.
What are the key properties of 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]phenoxy]acetic acid?
2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]phenoxy]acetic acid has a molecular weight of 463.72 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 126247957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).