ethyl 6-ethoxy-1-ethyl-4,7-dioxo-5-phenoxycyclohepta[b]pyridine-2-carboxylate

C23H23NO6 — CID 54121289

IUPACethyl 6-ethoxy-1-ethyl-4,7-dioxo-5-phenoxycyclohepta[b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2c(Oc3ccccc3)c(OCC)c(=O)ccc2n1CC
InChIInChI=1S/C23H23NO6/c1-4-24-16-12-13-18(25)21(28-5-2)22(30-15-10-8-7-9-11-15)20(16)19(26)14-17(24)23(27)29-6-3/h7-14H,4-6H2,1-3H3
InChIKeyNNWBTQOYXREQCI-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.75
Rot. Bonds7

About ethyl 6-ethoxy-1-ethyl-4,7-dioxo-5-phenoxycyclohepta[b]pyridine-2-carboxylate

ethyl 6-ethoxy-1-ethyl-4,7-dioxo-5-phenoxycyclohepta[b]pyridine-2-carboxylate (PubChem CID 54121289) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is ethyl 6-ethoxy-1-ethyl-4,7-dioxo-5-phenoxycyclohepta[b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethoxy-1-ethyl-4,7-dioxo-5-phenoxycyclohepta[b]pyridine-2-carboxylate
PubChem CID54121289
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Nameethyl 6-ethoxy-1-ethyl-4,7-dioxo-5-phenoxycyclohepta[b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2c(Oc3ccccc3)c(OCC)c(=O)ccc2n1CC
InChIInChI=1S/C23H23NO6/c1-4-24-16-12-13-18(25)21(28-5-2)22(30-15-10-8-7-9-11-15)20(16)19(26)14-17(24)23(27)29-6-3/h7-14H,4-6H2,1-3H3
InChIKeyNNWBTQOYXREQCI-UHFFFAOYSA-N
XLogP3.75
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-ethyl-4-oxoquinoline-2-carboxylate
CID 13223148
diethyl 3,6-dioxo-2,5-diphenoxycyclohexa-1,4-diene-1,4-dicarboxylate
CID 139043399
ethyl 2,6-dichloro-5-phenoxypyrimidine-4-carboxylate
CID 19934748
ethyl 1-(2-phenoxyethyl)pyrrole-2-carboxylate
CID 105421875
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
ethyl 6-(4-ethoxy-4-oxobut-2-enoxy)-1-(4-ethoxy-4-oxobut-2-enyl)-4,7-dioxocyclohepta[b]pyridine-2-carboxylate
CID 54254157
ethyl 1-ethyl-5-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]indole-2-carboxylate
CID 59979284
5-ethoxy-1-ethylindole-2-carboxylic acid
CID 69018922
ethyl 4-hydroxy-1-methyl-2-oxo-7-phenoxyquinoline-3-carboxylate
CID 76852698
5-ethoxy-1-ethyl-3-methyl-N-(2-phenoxyphenyl)indole-2-carboxamide
CID 110502299
ethyl 1-[(2-bromo-3-fluoro-4-pyridinyl)methyl]-4-oxoquinoline-2-carboxylate
CID 166439700
ethyl 2-methyl-4-phenacylthieno[3,2-b]pyrrole-5-carboxylate
CID 1438939

Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethoxy-1-ethyl-4,7-dioxo-5-phenoxycyclohepta[b]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-ethoxy-1-ethyl-4,7-dioxo-5-phenoxycyclohepta[b]pyridine-2-carboxylate (CID 54121289) is ethyl 6-ethoxy-1-ethyl-4,7-dioxo-5-phenoxycyclohepta[b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-ethoxy-1-ethyl-4,7-dioxo-5-phenoxycyclohepta[b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-ethoxy-1-ethyl-4,7-dioxo-5-phenoxycyclohepta[b]pyridine-2-carboxylate is CCOC(=O)c1cc(=O)c2c(Oc3ccccc3)c(OCC)c(=O)ccc2n1CC.
What is the InChIKey of ethyl 6-ethoxy-1-ethyl-4,7-dioxo-5-phenoxycyclohepta[b]pyridine-2-carboxylate?
The InChIKey is NNWBTQOYXREQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-4-24-16-12-13-18(25)21(28-5-2)22(30-15-10-8-7-9-11-15)20(16)19(26)14-17(24)23(27)29-6-3/h7-14H,4-6H2,1-3H3.
What are the key properties of ethyl 6-ethoxy-1-ethyl-4,7-dioxo-5-phenoxycyclohepta[b]pyridine-2-carboxylate?
ethyl 6-ethoxy-1-ethyl-4,7-dioxo-5-phenoxycyclohepta[b]pyridine-2-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethoxy-1-ethyl-4,7-dioxo-5-phenoxycyclohepta[b]pyridine-2-carboxylate is sourced from PubChem (CID 54121289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).