ethyl 3-[(2,5-dioxopyrano[3,2-c]chromen-3-yl)amino]-2-pyridin-2-ylprop-2-enoate

C22H16N2O6 — CID 23245161

IUPACethyl 3-[(2,5-dioxopyrano[3,2-c]chromen-3-yl)amino]-2-pyridin-2-ylprop-2-enoate
SMILESCCOC(=O)C(=CNc1cc2c(=O)oc3ccccc3c2oc1=O)c1ccccn1
InChIInChI=1S/C22H16N2O6/c1-2-28-20(25)15(16-8-5-6-10-23-16)12-24-17-11-14-19(30-22(17)27)13-7-3-4-9-18(13)29-21(14)26/h3-12,24H,2H2,1H3
InChIKeyUBJTVQDGYYUXJD-UHFFFAOYSA-N
MW404.38 g/mol
LogP3.31
Rot. Bonds5

About ethyl 3-[(2,5-dioxopyrano[3,2-c]chromen-3-yl)amino]-2-pyridin-2-ylprop-2-enoate

ethyl 3-[(2,5-dioxopyrano[3,2-c]chromen-3-yl)amino]-2-pyridin-2-ylprop-2-enoate (PubChem CID 23245161) has the molecular formula C22H16N2O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is ethyl 3-[(2,5-dioxopyrano[3,2-c]chromen-3-yl)amino]-2-pyridin-2-ylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(2,5-dioxopyrano[3,2-c]chromen-3-yl)amino]-2-pyridin-2-ylprop-2-enoate
PubChem CID23245161
Molecular FormulaC22H16N2O6
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Nameethyl 3-[(2,5-dioxopyrano[3,2-c]chromen-3-yl)amino]-2-pyridin-2-ylprop-2-enoate
SMILESCCOC(=O)C(=CNc1cc2c(=O)oc3ccccc3c2oc1=O)c1ccccn1
InChIInChI=1S/C22H16N2O6/c1-2-28-20(25)15(16-8-5-6-10-23-16)12-24-17-11-14-19(30-22(17)27)13-7-3-4-9-18(13)29-21(14)26/h3-12,24H,2H2,1H3
InChIKeyUBJTVQDGYYUXJD-UHFFFAOYSA-N
XLogP3.31
TPSA111.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethyl 3-[(2,5-dioxopyrano[3,2-c]chromen-3-yl)amino]-2-pyridin-2-ylprop-2-enoate with MolForge

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Related Compounds

ethyl (E)-3-[(7-methyl-2,5-dioxopyrano[3,2-c]pyran-3-yl)amino]-2-pyridin-2-ylprop-2-enoate
CID 11079108
ethyl (E)-3-[[(5E)-5-hydrazinylidene-2-oxo-7,8-dihydro-6H-chromen-3-yl]amino]-2-pyridin-2-ylprop-2-enoate
CID 11760364
ethyl (E)-3-[[(E)-1-anilino-3-methoxy-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylprop-2-enoate
CID 10861504
ethyl (Z)-3-[[(Z)-1-(4-fluoroanilino)-3-methoxy-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylprop-2-enoate
CID 101123648
diethyl 2-[(1-benzofuran-3-ylamino)methylidene]propanedioate
CID 10709539
ethyl pyridine-2-carboxylate
CID 17307
[(Z)-2-[[(Z)-3-ethoxy-3-oxo-2-pyridin-2-ylprop-1-enyl]amino]-3-methoxy-3-oxoprop-1-enyl] 4-chlorobenzoate
CID 15525692
ethyl (2Z)-2-hydroxyimino-2-(pyridine-2-carbonylamino)acetate
CID 172551439
ethyl (E)-2-cyano-3-[(5-oxochromeno[2,3-b]pyridin-7-yl)amino]prop-2-enoate
CID 2799072
ethyl (E)-3-pyridin-2-ylbut-2-enoate
CID 22236931
3,4-diethoxychromen-2-one
CID 90255816
ethyl 3-dibenzofuran-4-ylprop-2-enoate
CID 169481101

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,5-dioxopyrano[3,2-c]chromen-3-yl)amino]-2-pyridin-2-ylprop-2-enoate?
The IUPAC name of ethyl 3-[(2,5-dioxopyrano[3,2-c]chromen-3-yl)amino]-2-pyridin-2-ylprop-2-enoate (CID 23245161) is ethyl 3-[(2,5-dioxopyrano[3,2-c]chromen-3-yl)amino]-2-pyridin-2-ylprop-2-enoate.
What is the SMILES notation for ethyl 3-[(2,5-dioxopyrano[3,2-c]chromen-3-yl)amino]-2-pyridin-2-ylprop-2-enoate?
The canonical SMILES for ethyl 3-[(2,5-dioxopyrano[3,2-c]chromen-3-yl)amino]-2-pyridin-2-ylprop-2-enoate is CCOC(=O)C(=CNc1cc2c(=O)oc3ccccc3c2oc1=O)c1ccccn1.
What is the InChIKey of ethyl 3-[(2,5-dioxopyrano[3,2-c]chromen-3-yl)amino]-2-pyridin-2-ylprop-2-enoate?
The InChIKey is UBJTVQDGYYUXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O6/c1-2-28-20(25)15(16-8-5-6-10-23-16)12-24-17-11-14-19(30-22(17)27)13-7-3-4-9-18(13)29-21(14)26/h3-12,24H,2H2,1H3.
What are the key properties of ethyl 3-[(2,5-dioxopyrano[3,2-c]chromen-3-yl)amino]-2-pyridin-2-ylprop-2-enoate?
ethyl 3-[(2,5-dioxopyrano[3,2-c]chromen-3-yl)amino]-2-pyridin-2-ylprop-2-enoate has a molecular weight of 404.38 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,5-dioxopyrano[3,2-c]chromen-3-yl)amino]-2-pyridin-2-ylprop-2-enoate is sourced from PubChem (CID 23245161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).