(5E)-5-hydroxy-N-methyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N-phenylpentanamide

C18H21NO5 — CID 165368412

IUPAC(5E)-5-hydroxy-N-methyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N-phenylpentanamide
SMILESC[C@@H]1CC(=O)/C(=C(\O)CCCC(=O)N(C)c2ccccc2)C(=O)O1
InChIInChI=1S/C18H21NO5/c1-12-11-15(21)17(18(23)24-12)14(20)9-6-10-16(22)19(2)13-7-4-3-5-8-13/h3-5,7-8,12,20H,6,9-11H2,1-2H3/b17-14+/t12-/m1/s1
InChIKeyFRLQLXFUYKYTES-YVYFARNLSA-N
MW331.37 g/mol
LogP2.54
Rot. Bonds5

About (5E)-5-hydroxy-N-methyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N-phenylpentanamide

(5E)-5-hydroxy-N-methyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N-phenylpentanamide (PubChem CID 165368412) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is (5E)-5-hydroxy-N-methyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N-phenylpentanamide.

Molecular Properties

Compound Name(5E)-5-hydroxy-N-methyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N-phenylpentanamide
PubChem CID165368412
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name(5E)-5-hydroxy-N-methyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N-phenylpentanamide
SMILESC[C@@H]1CC(=O)/C(=C(\O)CCCC(=O)N(C)c2ccccc2)C(=O)O1
InChIInChI=1S/C18H21NO5/c1-12-11-15(21)17(18(23)24-12)14(20)9-6-10-16(22)19(2)13-7-4-3-5-8-13/h3-5,7-8,12,20H,6,9-11H2,1-2H3/b17-14+/t12-/m1/s1
InChIKeyFRLQLXFUYKYTES-YVYFARNLSA-N
XLogP2.54
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-hydroxy-N-methyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N-phenylpentanamide?
The IUPAC name of (5E)-5-hydroxy-N-methyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N-phenylpentanamide (CID 165368412) is (5E)-5-hydroxy-N-methyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N-phenylpentanamide.
What is the SMILES notation for (5E)-5-hydroxy-N-methyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N-phenylpentanamide?
The canonical SMILES for (5E)-5-hydroxy-N-methyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N-phenylpentanamide is C[C@@H]1CC(=O)/C(=C(\O)CCCC(=O)N(C)c2ccccc2)C(=O)O1.
What is the InChIKey of (5E)-5-hydroxy-N-methyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N-phenylpentanamide?
The InChIKey is FRLQLXFUYKYTES-YVYFARNLSA-N. The full InChI is InChI=1S/C18H21NO5/c1-12-11-15(21)17(18(23)24-12)14(20)9-6-10-16(22)19(2)13-7-4-3-5-8-13/h3-5,7-8,12,20H,6,9-11H2,1-2H3/b17-14+/t12-/m1/s1.
What are the key properties of (5E)-5-hydroxy-N-methyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N-phenylpentanamide?
(5E)-5-hydroxy-N-methyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N-phenylpentanamide has a molecular weight of 331.37 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-hydroxy-N-methyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N-phenylpentanamide is sourced from PubChem (CID 165368412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).