ethyl 6-[(E)-4-ethoxy-4-oxobut-2-enoxy]-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-4,7-dioxocyclohepta[b]pyridine-2-carboxylate

C25H27NO9 — CID 88807250

IUPACethyl 6-[(E)-4-ethoxy-4-oxobut-2-enoxy]-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-4,7-dioxocyclohepta[b]pyridine-2-carboxylate
SMILESCCOC(=O)/C=C/COc1cc2c(=O)cc(C(=O)OCC)n(C/C=C/C(=O)OCC)c2ccc1=O
InChIInChI=1S/C25H27NO9/c1-4-32-23(29)9-7-13-26-18-11-12-20(27)22(35-14-8-10-24(30)33-5-2)15-17(18)21(28)16-19(26)25(31)34-6-3/h7-12,15-16H,4-6,13-14H2,1-3H3/b9-7+,10-8+
InChIKeyQYVLNHKKJQEXDN-FIFLTTCUSA-N
MW485.49 g/mol
LogP2.16
Rot. Bonds11

About ethyl 6-[(E)-4-ethoxy-4-oxobut-2-enoxy]-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-4,7-dioxocyclohepta[b]pyridine-2-carboxylate

ethyl 6-[(E)-4-ethoxy-4-oxobut-2-enoxy]-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-4,7-dioxocyclohepta[b]pyridine-2-carboxylate (PubChem CID 88807250) has the molecular formula C25H27NO9 and a molecular weight of 485.49 g/mol. Its IUPAC name is ethyl 6-[(E)-4-ethoxy-4-oxobut-2-enoxy]-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-4,7-dioxocyclohepta[b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(E)-4-ethoxy-4-oxobut-2-enoxy]-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-4,7-dioxocyclohepta[b]pyridine-2-carboxylate
PubChem CID88807250
Molecular FormulaC25H27NO9
Molecular Weight485.49 g/mol
Exact Mass485.17
IUPAC Nameethyl 6-[(E)-4-ethoxy-4-oxobut-2-enoxy]-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-4,7-dioxocyclohepta[b]pyridine-2-carboxylate
SMILESCCOC(=O)/C=C/COc1cc2c(=O)cc(C(=O)OCC)n(C/C=C/C(=O)OCC)c2ccc1=O
InChIInChI=1S/C25H27NO9/c1-4-32-23(29)9-7-13-26-18-11-12-20(27)22(35-14-8-10-24(30)33-5-2)15-17(18)21(28)16-19(26)25(31)34-6-3/h7-12,15-16H,4-6,13-14H2,1-3H3/b9-7+,10-8+
InChIKeyQYVLNHKKJQEXDN-FIFLTTCUSA-N
XLogP2.16
TPSA127.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(E)-4-ethoxy-4-oxobut-2-enoxy]-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-4,7-dioxocyclohepta[b]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[(E)-4-ethoxy-4-oxobut-2-enoxy]-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-4,7-dioxocyclohepta[b]pyridine-2-carboxylate (CID 88807250) is ethyl 6-[(E)-4-ethoxy-4-oxobut-2-enoxy]-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-4,7-dioxocyclohepta[b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[(E)-4-ethoxy-4-oxobut-2-enoxy]-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-4,7-dioxocyclohepta[b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[(E)-4-ethoxy-4-oxobut-2-enoxy]-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-4,7-dioxocyclohepta[b]pyridine-2-carboxylate is CCOC(=O)/C=C/COc1cc2c(=O)cc(C(=O)OCC)n(C/C=C/C(=O)OCC)c2ccc1=O.
What is the InChIKey of ethyl 6-[(E)-4-ethoxy-4-oxobut-2-enoxy]-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-4,7-dioxocyclohepta[b]pyridine-2-carboxylate?
The InChIKey is QYVLNHKKJQEXDN-FIFLTTCUSA-N. The full InChI is InChI=1S/C25H27NO9/c1-4-32-23(29)9-7-13-26-18-11-12-20(27)22(35-14-8-10-24(30)33-5-2)15-17(18)21(28)16-19(26)25(31)34-6-3/h7-12,15-16H,4-6,13-14H2,1-3H3/b9-7+,10-8+.
What are the key properties of ethyl 6-[(E)-4-ethoxy-4-oxobut-2-enoxy]-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-4,7-dioxocyclohepta[b]pyridine-2-carboxylate?
ethyl 6-[(E)-4-ethoxy-4-oxobut-2-enoxy]-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-4,7-dioxocyclohepta[b]pyridine-2-carboxylate has a molecular weight of 485.49 g/mol, XLogP of 2.16, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(E)-4-ethoxy-4-oxobut-2-enoxy]-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-4,7-dioxocyclohepta[b]pyridine-2-carboxylate is sourced from PubChem (CID 88807250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).