(4-methylphenyl) 2-cyano-4-(1-dodecylpyrrolidin-2-ylidene)but-2-enoate

C28H40N2O2 — CID 58205513

IUPAC(4-methylphenyl) 2-cyano-4-(1-dodecylpyrrolidin-2-ylidene)but-2-enoate
SMILESCCCCCCCCCCCCN1CCCC1=CC=C(C#N)C(=O)Oc1ccc(C)cc1
InChIInChI=1S/C28H40N2O2/c1-3-4-5-6-7-8-9-10-11-12-21-30-22-13-14-26(30)18-17-25(23-29)28(31)32-27-19-15-24(2)16-20-27/h15-20H,3-14,21-22H2,1-2H3
InChIKeyQKMOSAONTPQEBM-UHFFFAOYSA-N
MW436.64 g/mol
LogP7.25
Rot. Bonds14

About (4-methylphenyl) 2-cyano-4-(1-dodecylpyrrolidin-2-ylidene)but-2-enoate

(4-methylphenyl) 2-cyano-4-(1-dodecylpyrrolidin-2-ylidene)but-2-enoate (PubChem CID 58205513) has the molecular formula C28H40N2O2 and a molecular weight of 436.64 g/mol. Its IUPAC name is (4-methylphenyl) 2-cyano-4-(1-dodecylpyrrolidin-2-ylidene)but-2-enoate.

Molecular Properties

Compound Name(4-methylphenyl) 2-cyano-4-(1-dodecylpyrrolidin-2-ylidene)but-2-enoate
PubChem CID58205513
Molecular FormulaC28H40N2O2
Molecular Weight436.64 g/mol
Exact Mass436.31
IUPAC Name(4-methylphenyl) 2-cyano-4-(1-dodecylpyrrolidin-2-ylidene)but-2-enoate
SMILESCCCCCCCCCCCCN1CCCC1=CC=C(C#N)C(=O)Oc1ccc(C)cc1
InChIInChI=1S/C28H40N2O2/c1-3-4-5-6-7-8-9-10-11-12-21-30-22-13-14-26(30)18-17-25(23-29)28(31)32-27-19-15-24(2)16-20-27/h15-20H,3-14,21-22H2,1-2H3
InChIKeyQKMOSAONTPQEBM-UHFFFAOYSA-N
XLogP7.25
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-cyano-4-(1-dodecylpyrrolidin-2-ylidene)but-2-enoate?
The IUPAC name of (4-methylphenyl) 2-cyano-4-(1-dodecylpyrrolidin-2-ylidene)but-2-enoate (CID 58205513) is (4-methylphenyl) 2-cyano-4-(1-dodecylpyrrolidin-2-ylidene)but-2-enoate.
What is the SMILES notation for (4-methylphenyl) 2-cyano-4-(1-dodecylpyrrolidin-2-ylidene)but-2-enoate?
The canonical SMILES for (4-methylphenyl) 2-cyano-4-(1-dodecylpyrrolidin-2-ylidene)but-2-enoate is CCCCCCCCCCCCN1CCCC1=CC=C(C#N)C(=O)Oc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl) 2-cyano-4-(1-dodecylpyrrolidin-2-ylidene)but-2-enoate?
The InChIKey is QKMOSAONTPQEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2/c1-3-4-5-6-7-8-9-10-11-12-21-30-22-13-14-26(30)18-17-25(23-29)28(31)32-27-19-15-24(2)16-20-27/h15-20H,3-14,21-22H2,1-2H3.
What are the key properties of (4-methylphenyl) 2-cyano-4-(1-dodecylpyrrolidin-2-ylidene)but-2-enoate?
(4-methylphenyl) 2-cyano-4-(1-dodecylpyrrolidin-2-ylidene)but-2-enoate has a molecular weight of 436.64 g/mol, XLogP of 7.25, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-cyano-4-(1-dodecylpyrrolidin-2-ylidene)but-2-enoate is sourced from PubChem (CID 58205513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).