(5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carbaldehyde

C14H14N2O5 — CID 87199444

IUPAC(5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carbaldehyde
SMILESCOc1cc(/C=C2/OC(=O)N(C=O)C2=O)ccc1N(C)C
InChIInChI=1S/C14H14N2O5/c1-15(2)10-5-4-9(6-11(10)20-3)7-12-13(18)16(8-17)14(19)21-12/h4-8H,1-3H3/b12-7+
InChIKeyCWPUAYVVLAWLJD-KPKJPENVSA-N
MW290.28 g/mol
LogP1.24
Rot. Bonds4

About (5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carbaldehyde

(5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carbaldehyde (PubChem CID 87199444) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is (5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carbaldehyde.

Molecular Properties

Compound Name(5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carbaldehyde
PubChem CID87199444
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name(5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carbaldehyde
SMILESCOc1cc(/C=C2/OC(=O)N(C=O)C2=O)ccc1N(C)C
InChIInChI=1S/C14H14N2O5/c1-15(2)10-5-4-9(6-11(10)20-3)7-12-13(18)16(8-17)14(19)21-12/h4-8H,1-3H3/b12-7+
InChIKeyCWPUAYVVLAWLJD-KPKJPENVSA-N
XLogP1.24
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carbaldehyde?
The IUPAC name of (5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carbaldehyde (CID 87199444) is (5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carbaldehyde.
What is the SMILES notation for (5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carbaldehyde?
The canonical SMILES for (5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carbaldehyde is COc1cc(/C=C2/OC(=O)N(C=O)C2=O)ccc1N(C)C.
What is the InChIKey of (5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carbaldehyde?
The InChIKey is CWPUAYVVLAWLJD-KPKJPENVSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-15(2)10-5-4-9(6-11(10)20-3)7-12-13(18)16(8-17)14(19)21-12/h4-8H,1-3H3/b12-7+.
What are the key properties of (5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carbaldehyde?
(5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carbaldehyde has a molecular weight of 290.28 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(dimethylamino)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-oxazolidine-3-carbaldehyde is sourced from PubChem (CID 87199444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).