pyridine;trityl 2-methyl-4-oxobut-2-enoate

C29H25NO3 — CID 174729109

IUPACpyridine;trityl 2-methyl-4-oxobut-2-enoate
SMILESCC(=CC=O)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1.c1ccncc1
InChIInChI=1S/C24H20O3.C5H5N/c1-19(17-18-25)23(26)27-24(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22;1-2-4-6-5-3-1/h2-18H,1H3;1-5H
InChIKeyIPWDULFGSWHHCO-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.75
Rot. Bonds6

About pyridine;trityl 2-methyl-4-oxobut-2-enoate

pyridine;trityl 2-methyl-4-oxobut-2-enoate (PubChem CID 174729109) has the molecular formula C29H25NO3 and a molecular weight of 435.52 g/mol. Its IUPAC name is pyridine;trityl 2-methyl-4-oxobut-2-enoate.

Molecular Properties

Compound Namepyridine;trityl 2-methyl-4-oxobut-2-enoate
PubChem CID174729109
Molecular FormulaC29H25NO3
Molecular Weight435.52 g/mol
Exact Mass435.18
IUPAC Namepyridine;trityl 2-methyl-4-oxobut-2-enoate
SMILESCC(=CC=O)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1.c1ccncc1
InChIInChI=1S/C24H20O3.C5H5N/c1-19(17-18-25)23(26)27-24(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22;1-2-4-6-5-3-1/h2-18H,1H3;1-5H
InChIKeyIPWDULFGSWHHCO-UHFFFAOYSA-N
XLogP5.75
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

acetic acid;trityl 2-methylprop-2-enoate
CID 174941434
2-methylprop-2-enoic acid;trityl 2-methylprop-2-enoate
CID 157298221
tert-butyl 2-methyl-4,4,4-triphenylbut-2-enoate
CID 174508646
ditrityl but-2-enedioate
CID 54115376
bis[bis[4-(dimethylamino)phenyl]-phenylmethyl] oxalate
CID 139713541
ethane;isocyanic acid;trityl 2-methylprop-2-enoate
CID 174509512
O-trityl ethanethioate
CID 3057355
1,1-diphenyl-1-pyridin-4-ylpropan-2-one
CID 123238663
(3-acetyloxy-2,3-diphenylbutan-2-yl) acetate
CID 135011938
(1-acetyloxy-1-phenylethyl) acetate
CID 11586599
formyl 2,2-dimethylpropanoate;bis(pyridine)
CID 175298462
acetic acid;bis(pyridine);hydrate
CID 67804829

Frequently Asked Questions

What is the IUPAC name of pyridine;trityl 2-methyl-4-oxobut-2-enoate?
The IUPAC name of pyridine;trityl 2-methyl-4-oxobut-2-enoate (CID 174729109) is pyridine;trityl 2-methyl-4-oxobut-2-enoate.
What is the SMILES notation for pyridine;trityl 2-methyl-4-oxobut-2-enoate?
The canonical SMILES for pyridine;trityl 2-methyl-4-oxobut-2-enoate is CC(=CC=O)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1.c1ccncc1.
What is the InChIKey of pyridine;trityl 2-methyl-4-oxobut-2-enoate?
The InChIKey is IPWDULFGSWHHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O3.C5H5N/c1-19(17-18-25)23(26)27-24(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22;1-2-4-6-5-3-1/h2-18H,1H3;1-5H.
What are the key properties of pyridine;trityl 2-methyl-4-oxobut-2-enoate?
pyridine;trityl 2-methyl-4-oxobut-2-enoate has a molecular weight of 435.52 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridine;trityl 2-methyl-4-oxobut-2-enoate is sourced from PubChem (CID 174729109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).