(Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide

C29H28BrN3O4 — CID 126241639

IUPAC(Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C29H28BrN3O4/c1-4-36-26-16-21(14-23(17-31)29(35)32-20(3)22-8-6-5-7-9-22)15-25(30)28(26)37-18-27(34)33-24-12-10-19(2)11-13-24/h5-16,20H,4,18H2,1-3H3,(H,32,35)(H,33,34)/b23-14-/t20-/m1/s1
InChIKeyQBQYTPHIOFPQOO-SPMKTWQFSA-N
MW562.46 g/mol
LogP5.96
Rot. Bonds10

About (Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide

(Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide (PubChem CID 126241639) has the molecular formula C29H28BrN3O4 and a molecular weight of 562.46 g/mol. Its IUPAC name is (Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
PubChem CID126241639
Molecular FormulaC29H28BrN3O4
Molecular Weight562.46 g/mol
Exact Mass561.13
IUPAC Name(Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C29H28BrN3O4/c1-4-36-26-16-21(14-23(17-31)29(35)32-20(3)22-8-6-5-7-9-22)15-25(30)28(26)37-18-27(34)33-24-12-10-19(2)11-13-24/h5-16,20H,4,18H2,1-3H3,(H,32,35)(H,33,34)/b23-14-/t20-/m1/s1
InChIKeyQBQYTPHIOFPQOO-SPMKTWQFSA-N
XLogP5.96
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.46
LogP ≤ 55.96
H-Bond Donors ≤ 52
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

(Z)-3-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126227436
(Z)-3-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126227097
(E)-3-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126051303
(E)-3-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126060246
(Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126239336
(E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126229838
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 99881486
(Z)-2-cyano-3-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126226943
(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126055793
(Z)-3-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126243193
(Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126243195
4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126238666

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide (CID 126241639) is (Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)cc(Br)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of (Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?
The InChIKey is QBQYTPHIOFPQOO-SPMKTWQFSA-N. The full InChI is InChI=1S/C29H28BrN3O4/c1-4-36-26-16-21(14-23(17-31)29(35)32-20(3)22-8-6-5-7-9-22)15-25(30)28(26)37-18-27(34)33-24-12-10-19(2)11-13-24/h5-16,20H,4,18H2,1-3H3,(H,32,35)(H,33,34)/b23-14-/t20-/m1/s1.
What are the key properties of (Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?
(Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide has a molecular weight of 562.46 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126241639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).