ethyl 5-[[2,4-dioxo-5-(6,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)pyrimidin-1-yl]methyl]furan-2-carboxylate

C30H28N2O5 — CID 131722231

IUPACethyl 5-[[2,4-dioxo-5-(6,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)pyrimidin-1-yl]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(Cn2cc(C3c4ccc(C)cc4C=Cc4c3ccc(C)c4C)c(=O)[nH]c2=O)o1
InChIInChI=1S/C30H28N2O5/c1-5-36-29(34)26-13-9-21(37-26)15-32-16-25(28(33)31-30(32)35)27-23-10-6-17(2)14-20(23)8-12-22-19(4)18(3)7-11-24(22)27/h6-14,16,27H,5,15H2,1-4H3,(H,31,33,35)
InChIKeyJDAQXBPVFDBKRP-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.94
Rot. Bonds5

About ethyl 5-[[2,4-dioxo-5-(6,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)pyrimidin-1-yl]methyl]furan-2-carboxylate

ethyl 5-[[2,4-dioxo-5-(6,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)pyrimidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 131722231) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is ethyl 5-[[2,4-dioxo-5-(6,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)pyrimidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2,4-dioxo-5-(6,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)pyrimidin-1-yl]methyl]furan-2-carboxylate
PubChem CID131722231
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Nameethyl 5-[[2,4-dioxo-5-(6,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)pyrimidin-1-yl]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(Cn2cc(C3c4ccc(C)cc4C=Cc4c3ccc(C)c4C)c(=O)[nH]c2=O)o1
InChIInChI=1S/C30H28N2O5/c1-5-36-29(34)26-13-9-21(37-26)15-32-16-25(28(33)31-30(32)35)27-23-10-6-17(2)14-20(23)8-12-22-19(4)18(3)7-11-24(22)27/h6-14,16,27H,5,15H2,1-4H3,(H,31,33,35)
InChIKeyJDAQXBPVFDBKRP-UHFFFAOYSA-N
XLogP4.94
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5-[[2,4-dioxo-5-(6,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)pyrimidin-1-yl]methyl]furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2,4-dioxo-5-(6,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)pyrimidin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[[2,4-dioxo-5-(6,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)pyrimidin-1-yl]methyl]furan-2-carboxylate (CID 131722231) is ethyl 5-[[2,4-dioxo-5-(6,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)pyrimidin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2,4-dioxo-5-(6,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)pyrimidin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[[2,4-dioxo-5-(6,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)pyrimidin-1-yl]methyl]furan-2-carboxylate is CCOC(=O)c1ccc(Cn2cc(C3c4ccc(C)cc4C=Cc4c3ccc(C)c4C)c(=O)[nH]c2=O)o1.
What is the InChIKey of ethyl 5-[[2,4-dioxo-5-(6,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)pyrimidin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is JDAQXBPVFDBKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-5-36-29(34)26-13-9-21(37-26)15-32-16-25(28(33)31-30(32)35)27-23-10-6-17(2)14-20(23)8-12-22-19(4)18(3)7-11-24(22)27/h6-14,16,27H,5,15H2,1-4H3,(H,31,33,35).
What are the key properties of ethyl 5-[[2,4-dioxo-5-(6,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)pyrimidin-1-yl]methyl]furan-2-carboxylate?
ethyl 5-[[2,4-dioxo-5-(6,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)pyrimidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 496.56 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2,4-dioxo-5-(6,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)pyrimidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 131722231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).