ethyl 4-(1,1-diamino-3-ethoxy-3-oxoprop-1-en-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate

C17H20N2O6 — CID 134923745

IUPACethyl 4-(1,1-diamino-3-ethoxy-3-oxoprop-1-en-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate
SMILESCCOC(=O)C(=C(N)N)C1c2ccccc2OC(=O)C1C(=O)OCC
InChIInChI=1S/C17H20N2O6/c1-3-23-15(20)12(14(18)19)11-9-7-5-6-8-10(9)25-17(22)13(11)16(21)24-4-2/h5-8,11,13H,3-4,18-19H2,1-2H3
InChIKeyRLGDEFIJEWGVFR-UHFFFAOYSA-N
MW348.36 g/mol
LogP0.56
Rot. Bonds5

About ethyl 4-(1,1-diamino-3-ethoxy-3-oxoprop-1-en-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate

ethyl 4-(1,1-diamino-3-ethoxy-3-oxoprop-1-en-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate (PubChem CID 134923745) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is ethyl 4-(1,1-diamino-3-ethoxy-3-oxoprop-1-en-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,1-diamino-3-ethoxy-3-oxoprop-1-en-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate
PubChem CID134923745
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Nameethyl 4-(1,1-diamino-3-ethoxy-3-oxoprop-1-en-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate
SMILESCCOC(=O)C(=C(N)N)C1c2ccccc2OC(=O)C1C(=O)OCC
InChIInChI=1S/C17H20N2O6/c1-3-23-15(20)12(14(18)19)11-9-7-5-6-8-10(9)25-17(22)13(11)16(21)24-4-2/h5-8,11,13H,3-4,18-19H2,1-2H3
InChIKeyRLGDEFIJEWGVFR-UHFFFAOYSA-N
XLogP0.56
TPSA130.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,1-diamino-3-ethoxy-3-oxoprop-1-en-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate?
The IUPAC name of ethyl 4-(1,1-diamino-3-ethoxy-3-oxoprop-1-en-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate (CID 134923745) is ethyl 4-(1,1-diamino-3-ethoxy-3-oxoprop-1-en-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate.
What is the SMILES notation for ethyl 4-(1,1-diamino-3-ethoxy-3-oxoprop-1-en-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate?
The canonical SMILES for ethyl 4-(1,1-diamino-3-ethoxy-3-oxoprop-1-en-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate is CCOC(=O)C(=C(N)N)C1c2ccccc2OC(=O)C1C(=O)OCC.
What is the InChIKey of ethyl 4-(1,1-diamino-3-ethoxy-3-oxoprop-1-en-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate?
The InChIKey is RLGDEFIJEWGVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-3-23-15(20)12(14(18)19)11-9-7-5-6-8-10(9)25-17(22)13(11)16(21)24-4-2/h5-8,11,13H,3-4,18-19H2,1-2H3.
What are the key properties of ethyl 4-(1,1-diamino-3-ethoxy-3-oxoprop-1-en-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate?
ethyl 4-(1,1-diamino-3-ethoxy-3-oxoprop-1-en-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,1-diamino-3-ethoxy-3-oxoprop-1-en-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate is sourced from PubChem (CID 134923745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).