ethyl 5-[[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]methyl]furan-2-carboxylate

C21H19NO6 — CID 1298503

IUPACethyl 5-[[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]methyl]furan-2-carboxylate
SMILESC=CCc1cccc2cc(C(=O)NCc3ccc(C(=O)OCC)o3)c(=O)oc12
InChIInChI=1S/C21H19NO6/c1-3-6-13-7-5-8-14-11-16(20(24)28-18(13)14)19(23)22-12-15-9-10-17(27-15)21(25)26-4-2/h3,5,7-11H,1,4,6,12H2,2H3,(H,22,23)
InChIKeyJNPVAYMDVBTXCC-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.22
Rot. Bonds7

About ethyl 5-[[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]methyl]furan-2-carboxylate

ethyl 5-[[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]methyl]furan-2-carboxylate (PubChem CID 1298503) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is ethyl 5-[[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]methyl]furan-2-carboxylate
PubChem CID1298503
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Nameethyl 5-[[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]methyl]furan-2-carboxylate
SMILESC=CCc1cccc2cc(C(=O)NCc3ccc(C(=O)OCC)o3)c(=O)oc12
InChIInChI=1S/C21H19NO6/c1-3-6-13-7-5-8-14-11-16(20(24)28-18(13)14)19(23)22-12-15-9-10-17(27-15)21(25)26-4-2/h3,5,7-11H,1,4,6,12H2,2H3,(H,22,23)
InChIKeyJNPVAYMDVBTXCC-UHFFFAOYSA-N
XLogP3.22
TPSA98.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]methyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]methyl]furan-2-carboxylate (CID 1298503) is ethyl 5-[[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]methyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]methyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]methyl]furan-2-carboxylate is C=CCc1cccc2cc(C(=O)NCc3ccc(C(=O)OCC)o3)c(=O)oc12.
What is the InChIKey of ethyl 5-[[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]methyl]furan-2-carboxylate?
The InChIKey is JNPVAYMDVBTXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c1-3-6-13-7-5-8-14-11-16(20(24)28-18(13)14)19(23)22-12-15-9-10-17(27-15)21(25)26-4-2/h3,5,7-11H,1,4,6,12H2,2H3,(H,22,23).
What are the key properties of ethyl 5-[[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]methyl]furan-2-carboxylate?
ethyl 5-[[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]methyl]furan-2-carboxylate has a molecular weight of 381.38 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]methyl]furan-2-carboxylate is sourced from PubChem (CID 1298503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).