ethyl 2-acetamido-1-benzyl-6-bromo-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4H-quinoline-3-carboxylate

C26H27BrN2O5 — CID 102294998

IUPACethyl 2-acetamido-1-benzyl-6-bromo-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4H-quinoline-3-carboxylate
SMILESCCOC(=O)/C=C/C1C(C(=O)OCC)=C(NC(C)=O)N(Cc2ccccc2)c2ccc(Br)cc21
InChIInChI=1S/C26H27BrN2O5/c1-4-33-23(31)14-12-20-21-15-19(27)11-13-22(21)29(16-18-9-7-6-8-10-18)25(28-17(3)30)24(20)26(32)34-5-2/h6-15,20H,4-5,16H2,1-3H3,(H,28,30)/b14-12+
InChIKeyQAMWBXNQSGABTC-WYMLVPIESA-N
MW527.42 g/mol
LogP4.58
Rot. Bonds8

About ethyl 2-acetamido-1-benzyl-6-bromo-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4H-quinoline-3-carboxylate

ethyl 2-acetamido-1-benzyl-6-bromo-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4H-quinoline-3-carboxylate (PubChem CID 102294998) has the molecular formula C26H27BrN2O5 and a molecular weight of 527.42 g/mol. Its IUPAC name is ethyl 2-acetamido-1-benzyl-6-bromo-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-1-benzyl-6-bromo-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4H-quinoline-3-carboxylate
PubChem CID102294998
Molecular FormulaC26H27BrN2O5
Molecular Weight527.42 g/mol
Exact Mass526.11
IUPAC Nameethyl 2-acetamido-1-benzyl-6-bromo-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4H-quinoline-3-carboxylate
SMILESCCOC(=O)/C=C/C1C(C(=O)OCC)=C(NC(C)=O)N(Cc2ccccc2)c2ccc(Br)cc21
InChIInChI=1S/C26H27BrN2O5/c1-4-33-23(31)14-12-20-21-15-19(27)11-13-22(21)29(16-18-9-7-6-8-10-18)25(28-17(3)30)24(20)26(32)34-5-2/h6-15,20H,4-5,16H2,1-3H3,(H,28,30)/b14-12+
InChIKeyQAMWBXNQSGABTC-WYMLVPIESA-N
XLogP4.58
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.42
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-acetamido-1-benzyl-6-bromo-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4H-quinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3S)-1-benzyl-5-bromo-2-oxo-3H-indol-3-yl]acetamide
CID 2711857
ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1217465
ethyl (E)-3-[(2R)-1-benzylpyrrolidin-2-yl]prop-2-enoate
CID 100980748
methyl 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylate
CID 54545913
ethyl (E)-3-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]prop-2-enoate
CID 10948526
N-[(3R)-5-bromo-2-oxo-1-(2-phenylethyl)-3H-indol-3-yl]acetamide
CID 7707518
ethyl 1-benzyl-3-(2-methoxy-2-oxoethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
CID 2784616
ethyl 4-(3-bromophenyl)but-2-enoate
CID 54033114
ethyl (E)-3-[6-bromo-4-(diphenylphosphinothioylamino)-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate
CID 102284294
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
ethyl 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetate
CID 124663671
ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126117342

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-1-benzyl-6-bromo-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4H-quinoline-3-carboxylate?
The IUPAC name of ethyl 2-acetamido-1-benzyl-6-bromo-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4H-quinoline-3-carboxylate (CID 102294998) is ethyl 2-acetamido-1-benzyl-6-bromo-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-1-benzyl-6-bromo-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-acetamido-1-benzyl-6-bromo-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4H-quinoline-3-carboxylate is CCOC(=O)/C=C/C1C(C(=O)OCC)=C(NC(C)=O)N(Cc2ccccc2)c2ccc(Br)cc21.
What is the InChIKey of ethyl 2-acetamido-1-benzyl-6-bromo-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4H-quinoline-3-carboxylate?
The InChIKey is QAMWBXNQSGABTC-WYMLVPIESA-N. The full InChI is InChI=1S/C26H27BrN2O5/c1-4-33-23(31)14-12-20-21-15-19(27)11-13-22(21)29(16-18-9-7-6-8-10-18)25(28-17(3)30)24(20)26(32)34-5-2/h6-15,20H,4-5,16H2,1-3H3,(H,28,30)/b14-12+.
What are the key properties of ethyl 2-acetamido-1-benzyl-6-bromo-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4H-quinoline-3-carboxylate?
ethyl 2-acetamido-1-benzyl-6-bromo-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4H-quinoline-3-carboxylate has a molecular weight of 527.42 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-1-benzyl-6-bromo-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4H-quinoline-3-carboxylate is sourced from PubChem (CID 102294998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).