methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoxalin-2-yl]prop-2-enoate

C16H14N2O4 — CID 134999348

IUPACmethyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoxalin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1nc2ccccc2nc1/C=C/C(=O)OC
InChIInChI=1S/C16H14N2O4/c1-21-15(19)9-7-13-14(8-10-16(20)22-2)18-12-6-4-3-5-11(12)17-13/h3-10H,1-2H3/b9-7+,10-8+
InChIKeyVZCHPPSDDGRQEK-FIFLTTCUSA-N
MW298.30 g/mol
LogP2.00
Rot. Bonds4

About methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoxalin-2-yl]prop-2-enoate

methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoxalin-2-yl]prop-2-enoate (PubChem CID 134999348) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoxalin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoxalin-2-yl]prop-2-enoate
PubChem CID134999348
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Namemethyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoxalin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1nc2ccccc2nc1/C=C/C(=O)OC
InChIInChI=1S/C16H14N2O4/c1-21-15(19)9-7-13-14(8-10-16(20)22-2)18-12-6-4-3-5-11(12)17-13/h3-10H,1-2H3/b9-7+,10-8+
InChIKeyVZCHPPSDDGRQEK-FIFLTTCUSA-N
XLogP2.00
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoxalin-2-yl]prop-2-enoate with MolForge

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Related Compounds

3-Quinoxalin-2-yl-acrylic acid
CID 1549954
Methyl (E)-3-(2-quinolinyl)-2-propenoate
CID 6479253
Cambridge id 5405829
CID 397984
2,3-Bis(acetoxymethyl)quinoxaline
CID 29964
2-Quinoxalinecarboxylic acid, 3-methyl-, methyl ester
CID 10867376
6-Fluoro-2,3-bis(acetoxymethyl)quinoxaline
CID 129779379
Methyl (2E,4E)-5-(2-quinolinyl)-2,4-pentadienoate
CID 11139204
2-Acetoxymethyl-3-methylquinoxaline
CID 129778441
methyl (Z,2E)-2-ethylidene-5-(7-fluoroquinoxalin-2-yl)-4-(methylideneamino)pent-3-enoate
CID 146353572
[(2E)-2-acetyloxy-2-(1,2-dihydrocyclopenta[b]quinoxalin-3-ylidene)ethyl] acetate
CID 12121671
Phenazine fumaric acid
CID 20446339
2,3-Di-(methoxycarbonylvinylthio)quinoxaline
CID 73180297

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoxalin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoxalin-2-yl]prop-2-enoate (CID 134999348) is methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoxalin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoxalin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoxalin-2-yl]prop-2-enoate is COC(=O)/C=C/c1nc2ccccc2nc1/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoxalin-2-yl]prop-2-enoate?
The InChIKey is VZCHPPSDDGRQEK-FIFLTTCUSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-21-15(19)9-7-13-14(8-10-16(20)22-2)18-12-6-4-3-5-11(12)17-13/h3-10H,1-2H3/b9-7+,10-8+.
What are the key properties of methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoxalin-2-yl]prop-2-enoate?
methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoxalin-2-yl]prop-2-enoate has a molecular weight of 298.30 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoxalin-2-yl]prop-2-enoate is sourced from PubChem (CID 134999348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).