(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate

C23H22N2O5 — CID 18285518

IUPAC(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
SMILESCn1c(COC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc(=O)n(C)c1=O
InChIInChI=1S/C23H22N2O5/c1-24-19(14-21(26)25(2)23(24)28)16-30-22(27)13-10-17-8-11-20(12-9-17)29-15-18-6-4-3-5-7-18/h3-14H,15-16H2,1-2H3/b13-10+
InChIKeyMTSWHKUDGKZJDN-JLHYYAGUSA-N
MW406.44 g/mol
LogP2.42
Rot. Bonds7

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

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 18285518) 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-(4-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
PubChem CID18285518
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
SMILESCn1c(COC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc(=O)n(C)c1=O
InChIInChI=1S/C23H22N2O5/c1-24-19(14-21(26)25(2)23(24)28)16-30-22(27)13-10-17-8-11-20(12-9-17)29-15-18-6-4-3-5-7-18/h3-14H,15-16H2,1-2H3/b13-10+
InChIKeyMTSWHKUDGKZJDN-JLHYYAGUSA-N
XLogP2.42
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-phenylmethoxyphenyl)prop-2-enoyl 3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 139936599
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
(4-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175340
(3-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175339
ethyl 3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 131847797
3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285
benzyl 3-[4-(2,2-diethoxyethoxy)phenyl]prop-2-enoate
CID 141278976
[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 55365994
[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-ethoxybenzoate
CID 122226068
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 35792906
benzyl (E)-3-(4-acetylphenyl)prop-2-enoate
CID 132608073
benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 67918730

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate (CID 18285518) is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate is Cn1c(COC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc(=O)n(C)c1=O.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The InChIKey is MTSWHKUDGKZJDN-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-24-19(14-21(26)25(2)23(24)28)16-30-22(27)13-10-17-8-11-20(12-9-17)29-15-18-6-4-3-5-7-18/h3-14H,15-16H2,1-2H3/b13-10+.
What are the key properties of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 406.44 g/mol, XLogP of 2.42, 7 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-(4-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 18285518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).