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'}

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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).