(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

C23H22N2O5 — CID 46675232

IUPAC(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(/C(=O)OCc1cc(=O)n(C)c(=O)n1C)c1ccccc1
InChIInChI=1S/C23H22N2O5/c1-24-18(14-21(26)25(2)23(24)28)15-30-22(27)19(16-9-5-4-6-10-16)13-17-11-7-8-12-20(17)29-3/h4-14H,15H2,1-3H3/b19-13+
InChIKeyPQYCVDHYCJHMDU-CPNJWEJPSA-N
MW406.44 g/mol
LogP2.38
Rot. Bonds6

About (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 46675232) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID46675232
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(/C(=O)OCc1cc(=O)n(C)c(=O)n1C)c1ccccc1
InChIInChI=1S/C23H22N2O5/c1-24-18(14-21(26)25(2)23(24)28)15-30-22(27)19(16-9-5-4-6-10-16)13-17-11-7-8-12-20(17)29-3/h4-14H,15H2,1-3H3/b19-13+
InChIKeyPQYCVDHYCJHMDU-CPNJWEJPSA-N
XLogP2.38
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 5025744
(2-cyanophenyl)methyl 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 3897545
(2,6-dichlorophenyl)methyl (Z)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2437997
[2-(diethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2602276
3-cyanopropyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 24530646
(4,5-dimethyl-1,3-oxazol-2-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 47821606
(2-methyl-1,3-thiazol-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 9271617
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448214
[2-(4-chlorophenyl)-2-oxoethyl] 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 3374107
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2602268
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 5183155
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 3926946

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (CID 46675232) is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is COc1ccccc1/C=C(/C(=O)OCc1cc(=O)n(C)c(=O)n1C)c1ccccc1.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is PQYCVDHYCJHMDU-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-24-18(14-21(26)25(2)23(24)28)15-30-22(27)19(16-9-5-4-6-10-16)13-17-11-7-8-12-20(17)29-3/h4-14H,15H2,1-3H3/b19-13+.
What are the key properties of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 406.44 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 46675232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).