ethyl (Z)-3-(N-acetyl-4-bromoanilino)-2-ethylbut-2-enoate

C16H20BrNO3 — CID 23266680

IUPACethyl (Z)-3-(N-acetyl-4-bromoanilino)-2-ethylbut-2-enoate
SMILESCCOC(=O)/C(CC)=C(/C)N(C(C)=O)c1ccc(Br)cc1
InChIInChI=1S/C16H20BrNO3/c1-5-15(16(20)21-6-2)11(3)18(12(4)19)14-9-7-13(17)8-10-14/h7-10H,5-6H2,1-4H3/b15-11-
InChIKeyJPRIWGOHLOOHSC-PTNGSMBKSA-N
MW354.24 g/mol
LogP4.05
Rot. Bonds5

About ethyl (Z)-3-(N-acetyl-4-bromoanilino)-2-ethylbut-2-enoate

ethyl (Z)-3-(N-acetyl-4-bromoanilino)-2-ethylbut-2-enoate (PubChem CID 23266680) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is ethyl (Z)-3-(N-acetyl-4-bromoanilino)-2-ethylbut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(N-acetyl-4-bromoanilino)-2-ethylbut-2-enoate
PubChem CID23266680
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Nameethyl (Z)-3-(N-acetyl-4-bromoanilino)-2-ethylbut-2-enoate
SMILESCCOC(=O)/C(CC)=C(/C)N(C(C)=O)c1ccc(Br)cc1
InChIInChI=1S/C16H20BrNO3/c1-5-15(16(20)21-6-2)11(3)18(12(4)19)14-9-7-13(17)8-10-14/h7-10H,5-6H2,1-4H3/b15-11-
InChIKeyJPRIWGOHLOOHSC-PTNGSMBKSA-N
XLogP4.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-(4-fluorophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
CID 11652198
diethyl 5-acetyl-1-(4-bromophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate
CID 44551352
Ethyl (2z)-3-[(4-bromo-phenyl)-amino]-but-2-enoate
CID 15947943
Ethyl 3-(4-bromophenylamino)but-2-enoate
CID 68118748
Dimethyl 1-(4-bromophenyl)-4,4-dimethyl-5-oxopyrrole-2,3-dicarboxylate
CID 154716043
Ethyl 1-(2-fluorophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
CID 11637841
ethyl (Z)-3-(4-bromo-2-fluoroanilino)-6-methylhept-2-enoate
CID 118279705
Ethyl 3-(4-bromo-2-fluoroanilino)-6-methylhept-2-enoate
CID 140752060
Ethyl 3-(4-bromo-3-fluoroanilino)but-2-enoate
CID 154514182
ethyl (Z)-3-(4-bromo-3-fluoroanilino)but-2-enoate
CID 170446354
ethyl 1-(4-bromophenyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 744948
ethyl 4-(4-bromoanilino)-1-ethyl-5-oxo-2H-pyrrole-3-carboxylate
CID 339739

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(N-acetyl-4-bromoanilino)-2-ethylbut-2-enoate?
The IUPAC name of ethyl (Z)-3-(N-acetyl-4-bromoanilino)-2-ethylbut-2-enoate (CID 23266680) is ethyl (Z)-3-(N-acetyl-4-bromoanilino)-2-ethylbut-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(N-acetyl-4-bromoanilino)-2-ethylbut-2-enoate?
The canonical SMILES for ethyl (Z)-3-(N-acetyl-4-bromoanilino)-2-ethylbut-2-enoate is CCOC(=O)/C(CC)=C(/C)N(C(C)=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl (Z)-3-(N-acetyl-4-bromoanilino)-2-ethylbut-2-enoate?
The InChIKey is JPRIWGOHLOOHSC-PTNGSMBKSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-5-15(16(20)21-6-2)11(3)18(12(4)19)14-9-7-13(17)8-10-14/h7-10H,5-6H2,1-4H3/b15-11-.
What are the key properties of ethyl (Z)-3-(N-acetyl-4-bromoanilino)-2-ethylbut-2-enoate?
ethyl (Z)-3-(N-acetyl-4-bromoanilino)-2-ethylbut-2-enoate has a molecular weight of 354.24 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(N-acetyl-4-bromoanilino)-2-ethylbut-2-enoate is sourced from PubChem (CID 23266680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).