propan-2-yl 2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate

C21H19BrN2O4 — CID 126193043

IUPACpropan-2-yl 2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate
SMILESCC(C)OC(=O)COc1ccc(/C=C(/C#N)C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H19BrN2O4/c1-14(2)28-20(25)13-27-19-9-3-15(4-10-19)11-16(12-23)21(26)24-18-7-5-17(22)6-8-18/h3-11,14H,13H2,1-2H3,(H,24,26)/b16-11-
InChIKeyHXJTZIBXVXEURK-WJDWOHSUSA-N
MW443.30 g/mol
LogP4.33
Rot. Bonds7

About propan-2-yl 2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate

propan-2-yl 2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate (PubChem CID 126193043) has the molecular formula C21H19BrN2O4 and a molecular weight of 443.30 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate
PubChem CID126193043
Molecular FormulaC21H19BrN2O4
Molecular Weight443.30 g/mol
Exact Mass442.05
IUPAC Namepropan-2-yl 2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate
SMILESCC(C)OC(=O)COc1ccc(/C=C(/C#N)C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H19BrN2O4/c1-14(2)28-20(25)13-27-19-9-3-15(4-10-19)11-16(12-23)21(26)24-18-7-5-17(22)6-8-18/h3-11,14H,13H2,1-2H3,(H,24,26)/b16-11-
InChIKeyHXJTZIBXVXEURK-WJDWOHSUSA-N
XLogP4.33
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

propan-2-yl 2-[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate
CID 126193547
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 94851228
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 6026563
(E)-2-cyano-N-(4-propan-2-yloxyphenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 19177133
N-(4-chlorophenyl)-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 3839251
2-cyano-N-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 5025351
2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 2875550
4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 727285
(Z)-3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1251627
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 48836654
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-bromophenoxy)acetate
CID 19179588
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 45041756

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate?
The IUPAC name of propan-2-yl 2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate (CID 126193043) is propan-2-yl 2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate is CC(C)OC(=O)COc1ccc(/C=C(/C#N)C(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of propan-2-yl 2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate?
The InChIKey is HXJTZIBXVXEURK-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H19BrN2O4/c1-14(2)28-20(25)13-27-19-9-3-15(4-10-19)11-16(12-23)21(26)24-18-7-5-17(22)6-8-18/h3-11,14H,13H2,1-2H3,(H,24,26)/b16-11-.
What are the key properties of propan-2-yl 2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate?
propan-2-yl 2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate has a molecular weight of 443.30 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 126193043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).