(E)-but-2-enedioic acid;1,2,5-trimethyl-4-phenyl-3,6-dihydro-2H-pyridine

C18H23NO4 — CID 46905445

IUPAC(E)-but-2-enedioic acid;1,2,5-trimethyl-4-phenyl-3,6-dihydro-2H-pyridine
SMILESCC1=C(c2ccccc2)CC(C)N(C)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H19N.C4H4O4/c1-11-10-15(3)12(2)9-14(11)13-7-5-4-6-8-13;5-3(6)1-2-4(7)8/h4-8,12H,9-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZEEFSXFBBQZIPF-WLHGVMLRSA-N
MW317.39 g/mol
LogP2.90
Rot. Bonds3

About (E)-but-2-enedioic acid;1,2,5-trimethyl-4-phenyl-3,6-dihydro-2H-pyridine

(E)-but-2-enedioic acid;1,2,5-trimethyl-4-phenyl-3,6-dihydro-2H-pyridine (PubChem CID 46905445) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1,2,5-trimethyl-4-phenyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1,2,5-trimethyl-4-phenyl-3,6-dihydro-2H-pyridine
PubChem CID46905445
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name(E)-but-2-enedioic acid;1,2,5-trimethyl-4-phenyl-3,6-dihydro-2H-pyridine
SMILESCC1=C(c2ccccc2)CC(C)N(C)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H19N.C4H4O4/c1-11-10-15(3)12(2)9-14(11)13-7-5-4-6-8-13;5-3(6)1-2-4(7)8/h4-8,12H,9-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZEEFSXFBBQZIPF-WLHGVMLRSA-N
XLogP2.90
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1,2,5-trimethyl-4-phenyl-3,6-dihydro-2H-pyridine?
The IUPAC name of (E)-but-2-enedioic acid;1,2,5-trimethyl-4-phenyl-3,6-dihydro-2H-pyridine (CID 46905445) is (E)-but-2-enedioic acid;1,2,5-trimethyl-4-phenyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for (E)-but-2-enedioic acid;1,2,5-trimethyl-4-phenyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for (E)-but-2-enedioic acid;1,2,5-trimethyl-4-phenyl-3,6-dihydro-2H-pyridine is CC1=C(c2ccccc2)CC(C)N(C)C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1,2,5-trimethyl-4-phenyl-3,6-dihydro-2H-pyridine?
The InChIKey is ZEEFSXFBBQZIPF-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H19N.C4H4O4/c1-11-10-15(3)12(2)9-14(11)13-7-5-4-6-8-13;5-3(6)1-2-4(7)8/h4-8,12H,9-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1,2,5-trimethyl-4-phenyl-3,6-dihydro-2H-pyridine?
(E)-but-2-enedioic acid;1,2,5-trimethyl-4-phenyl-3,6-dihydro-2H-pyridine has a molecular weight of 317.39 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1,2,5-trimethyl-4-phenyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 46905445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).