ethyl 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenoxy]acetate

C20H16BrClN2O5 — CID 126382405

IUPACethyl 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)cc1Br
InChIInChI=1S/C20H16BrClN2O5/c1-2-28-18(26)11-29-19-16(21)8-12(9-17(19)22)7-13(10-23)20(27)24-14-3-5-15(25)6-4-14/h3-9,25H,2,11H2,1H3,(H,24,27)/b13-7-
InChIKeyKBLZYZARIYZGPI-QPEQYQDCSA-N
MW479.71 g/mol
LogP4.30
Rot. Bonds7

About ethyl 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenoxy]acetate

ethyl 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenoxy]acetate (PubChem CID 126382405) has the molecular formula C20H16BrClN2O5 and a molecular weight of 479.71 g/mol. Its IUPAC name is ethyl 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenoxy]acetate
PubChem CID126382405
Molecular FormulaC20H16BrClN2O5
Molecular Weight479.71 g/mol
Exact Mass477.99
IUPAC Nameethyl 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)cc1Br
InChIInChI=1S/C20H16BrClN2O5/c1-2-28-18(26)11-29-19-16(21)8-12(9-17(19)22)7-13(10-23)20(27)24-14-3-5-15(25)6-4-14/h3-9,25H,2,11H2,1H3,(H,24,27)/b13-7-
InChIKeyKBLZYZARIYZGPI-QPEQYQDCSA-N
XLogP4.30
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.71
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-6-chloro-4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1269206
(E)-2-cyano-3-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 126260606
2-[2-bromo-6-chloro-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1268946
methyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetate
CID 3643245
ethyl 2-[2,6-dibromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate
CID 124534549
(E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126050288
3-[[3-[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 3266513
(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126055793
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 39974044
(E)-3-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126052585
(E)-3-[3-bromo-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126382370
(E)-2-cyano-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126052023

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenoxy]acetate (CID 126382405) is ethyl 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenoxy]acetate is CCOC(=O)COc1c(Cl)cc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)cc1Br.
What is the InChIKey of ethyl 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenoxy]acetate?
The InChIKey is KBLZYZARIYZGPI-QPEQYQDCSA-N. The full InChI is InChI=1S/C20H16BrClN2O5/c1-2-28-18(26)11-29-19-16(21)8-12(9-17(19)22)7-13(10-23)20(27)24-14-3-5-15(25)6-4-14/h3-9,25H,2,11H2,1H3,(H,24,27)/b13-7-.
What are the key properties of ethyl 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenoxy]acetate?
ethyl 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenoxy]acetate has a molecular weight of 479.71 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 126382405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).