2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl prop-2-enoate

C30H26N2O7 — CID 121449822

IUPAC2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)Oc1c(Cc2ccccc2)c(=O)n(Cc2ccccc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C30H26N2O7/c1-2-26(33)37-18-19-38-30(36)39-28-25(20-22-12-6-3-7-13-22)27(34)31(21-23-14-8-4-9-15-23)29(35)32(28)24-16-10-5-11-17-24/h2-17H,1,18-21H2
InChIKeyKHWJWCZOORXZBU-UHFFFAOYSA-N
MW526.55 g/mol
LogP3.88
Rot. Bonds10

About 2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl prop-2-enoate

2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl prop-2-enoate (PubChem CID 121449822) has the molecular formula C30H26N2O7 and a molecular weight of 526.55 g/mol. Its IUPAC name is 2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl prop-2-enoate.

Molecular Properties

Compound Name2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl prop-2-enoate
PubChem CID121449822
Molecular FormulaC30H26N2O7
Molecular Weight526.55 g/mol
Exact Mass526.17
IUPAC Name2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)Oc1c(Cc2ccccc2)c(=O)n(Cc2ccccc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C30H26N2O7/c1-2-26(33)37-18-19-38-30(36)39-28-25(20-22-12-6-3-7-13-22)27(34)31(21-23-14-8-4-9-15-23)29(35)32(28)24-16-10-5-11-17-24/h2-17H,1,18-21H2
InChIKeyKHWJWCZOORXZBU-UHFFFAOYSA-N
XLogP3.88
TPSA105.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.55
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl prop-2-enoate?
The IUPAC name of 2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl prop-2-enoate (CID 121449822) is 2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl prop-2-enoate.
What is the SMILES notation for 2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl prop-2-enoate?
The canonical SMILES for 2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl prop-2-enoate is C=CC(=O)OCCOC(=O)Oc1c(Cc2ccccc2)c(=O)n(Cc2ccccc2)c(=O)n1-c1ccccc1.
What is the InChIKey of 2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl prop-2-enoate?
The InChIKey is KHWJWCZOORXZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O7/c1-2-26(33)37-18-19-38-30(36)39-28-25(20-22-12-6-3-7-13-22)27(34)31(21-23-14-8-4-9-15-23)29(35)32(28)24-16-10-5-11-17-24/h2-17H,1,18-21H2.
What are the key properties of 2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl prop-2-enoate?
2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl prop-2-enoate has a molecular weight of 526.55 g/mol, XLogP of 3.88, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dibenzyl-2,6-dioxo-3-phenylpyrimidin-4-yl)oxycarbonyloxyethyl prop-2-enoate is sourced from PubChem (CID 121449822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).