3-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienoyl]-4-hydroxy-6-methylpyran-2-one

C19H19NO4 — CID 135773736

IUPAC3-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/C=C/c2ccc(N(C)C)cc2)c(=O)o1
InChIInChI=1S/C19H19NO4/c1-13-12-17(22)18(19(23)24-13)16(21)7-5-4-6-14-8-10-15(11-9-14)20(2)3/h4-12,22H,1-3H3/b6-4+,7-5+
InChIKeyIFQHGOSWCOKDPQ-YDFGWWAZSA-N
MW325.36 g/mol
LogP3.17
Rot. Bonds5

About 3-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienoyl]-4-hydroxy-6-methylpyran-2-one

3-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienoyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135773736) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienoyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienoyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135773736
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name3-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/C=C/c2ccc(N(C)C)cc2)c(=O)o1
InChIInChI=1S/C19H19NO4/c1-13-12-17(22)18(19(23)24-13)16(21)7-5-4-6-14-8-10-15(11-9-14)20(2)3/h4-12,22H,1-3H3/b6-4+,7-5+
InChIKeyIFQHGOSWCOKDPQ-YDFGWWAZSA-N
XLogP3.17
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienoyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienoyl]-4-hydroxy-6-methylpyran-2-one (CID 135773736) is 3-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienoyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienoyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienoyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C(=O)/C=C/C=C/c2ccc(N(C)C)cc2)c(=O)o1.
What is the InChIKey of 3-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienoyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is IFQHGOSWCOKDPQ-YDFGWWAZSA-N. The full InChI is InChI=1S/C19H19NO4/c1-13-12-17(22)18(19(23)24-13)16(21)7-5-4-6-14-8-10-15(11-9-14)20(2)3/h4-12,22H,1-3H3/b6-4+,7-5+.
What are the key properties of 3-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienoyl]-4-hydroxy-6-methylpyran-2-one?
3-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienoyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 325.36 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienoyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135773736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).