dimethyl (E)-2-benzamido-3-(3-phenylquinoxalin-2-yl)but-2-enedioate

C27H21N3O5 — CID 13010244

IUPACdimethyl (E)-2-benzamido-3-(3-phenylquinoxalin-2-yl)but-2-enedioate
SMILESCOC(=O)/C(NC(=O)c1ccccc1)=C(\C(=O)OC)c1nc2ccccc2nc1-c1ccccc1
InChIInChI=1S/C27H21N3O5/c1-34-26(32)21(24(27(33)35-2)30-25(31)18-13-7-4-8-14-18)23-22(17-11-5-3-6-12-17)28-19-15-9-10-16-20(19)29-23/h3-16H,1-2H3,(H,30,31)/b24-21+
InChIKeyIOPSGBXJLILVGU-DARPEHSRSA-N
MW467.48 g/mol
LogP3.78
Rot. Bonds6

About dimethyl (E)-2-benzamido-3-(3-phenylquinoxalin-2-yl)but-2-enedioate

dimethyl (E)-2-benzamido-3-(3-phenylquinoxalin-2-yl)but-2-enedioate (PubChem CID 13010244) has the molecular formula C27H21N3O5 and a molecular weight of 467.48 g/mol. Its IUPAC name is dimethyl (E)-2-benzamido-3-(3-phenylquinoxalin-2-yl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-benzamido-3-(3-phenylquinoxalin-2-yl)but-2-enedioate
PubChem CID13010244
Molecular FormulaC27H21N3O5
Molecular Weight467.48 g/mol
Exact Mass467.15
IUPAC Namedimethyl (E)-2-benzamido-3-(3-phenylquinoxalin-2-yl)but-2-enedioate
SMILESCOC(=O)/C(NC(=O)c1ccccc1)=C(\C(=O)OC)c1nc2ccccc2nc1-c1ccccc1
InChIInChI=1S/C27H21N3O5/c1-34-26(32)21(24(27(33)35-2)30-25(31)18-13-7-4-8-14-18)23-22(17-11-5-3-6-12-17)28-19-15-9-10-16-20(19)29-23/h3-16H,1-2H3,(H,30,31)/b24-21+
InChIKeyIOPSGBXJLILVGU-DARPEHSRSA-N
XLogP3.78
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6,7-dimethoxy-3-phenylquinoxalin-2-yl)-phenylmethanone
CID 91474322
methyl (Z)-3-hydroxy-2-(2-phenylquinazolin-4-yl)but-2-enoate
CID 135818399
methyl 2-benzamido-3-(4-methoxyphenyl)but-2-enoate
CID 85197685
[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 45136448
(2-benzamido-2-oxoethyl) 3-methyl-2-phenylquinoline-4-carboxylate
CID 41499799
benzyl 3-phenylquinoxaline-2-carboxylate
CID 132508697
methyl 4-(3-phenylquinoxalin-2-yl)oxybenzoate
CID 100921620
methyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate
CID 15562206
5-methoxy-2,6-diphenylpyrimidine-4-carboxylic acid
CID 135012181
[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 75366372
N-(3,4-dimethylphenyl)-4-(3-phenylquinoxalin-2-yl)benzamide
CID 23829183
N-ethyl-2,3-diphenylquinoxaline-6-carboxamide
CID 5261756

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-benzamido-3-(3-phenylquinoxalin-2-yl)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-benzamido-3-(3-phenylquinoxalin-2-yl)but-2-enedioate (CID 13010244) is dimethyl (E)-2-benzamido-3-(3-phenylquinoxalin-2-yl)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-benzamido-3-(3-phenylquinoxalin-2-yl)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-benzamido-3-(3-phenylquinoxalin-2-yl)but-2-enedioate is COC(=O)/C(NC(=O)c1ccccc1)=C(\C(=O)OC)c1nc2ccccc2nc1-c1ccccc1.
What is the InChIKey of dimethyl (E)-2-benzamido-3-(3-phenylquinoxalin-2-yl)but-2-enedioate?
The InChIKey is IOPSGBXJLILVGU-DARPEHSRSA-N. The full InChI is InChI=1S/C27H21N3O5/c1-34-26(32)21(24(27(33)35-2)30-25(31)18-13-7-4-8-14-18)23-22(17-11-5-3-6-12-17)28-19-15-9-10-16-20(19)29-23/h3-16H,1-2H3,(H,30,31)/b24-21+.
What are the key properties of dimethyl (E)-2-benzamido-3-(3-phenylquinoxalin-2-yl)but-2-enedioate?
dimethyl (E)-2-benzamido-3-(3-phenylquinoxalin-2-yl)but-2-enedioate has a molecular weight of 467.48 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-benzamido-3-(3-phenylquinoxalin-2-yl)but-2-enedioate is sourced from PubChem (CID 13010244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).