ethane;isocyanic acid;trityl 2-methylprop-2-enoate

C26H27NO3 — CID 174509512

IUPACethane;isocyanic acid;trityl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1.CC.N=C=O
InChIInChI=1S/C23H20O2.C2H6.CHNO/c1-18(2)22(24)25-23(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-2;2-1-3/h3-17H,1H2,2H3;1-2H3;2H
InChIKeyRDZLDBOPSHZXLG-UHFFFAOYSA-N
MW401.51 g/mol
LogP6.02
Rot. Bonds5

About ethane;isocyanic acid;trityl 2-methylprop-2-enoate

ethane;isocyanic acid;trityl 2-methylprop-2-enoate (PubChem CID 174509512) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethane;isocyanic acid;trityl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameethane;isocyanic acid;trityl 2-methylprop-2-enoate
PubChem CID174509512
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Nameethane;isocyanic acid;trityl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1.CC.N=C=O
InChIInChI=1S/C23H20O2.C2H6.CHNO/c1-18(2)22(24)25-23(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-2;2-1-3/h3-17H,1H2,2H3;1-2H3;2H
InChIKeyRDZLDBOPSHZXLG-UHFFFAOYSA-N
XLogP6.02
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', '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
2-hydroxypropane-1,2,3-tricarboxylic acid;trityl 2-methylprop-2-enoate
CID 159239644
tris(4-methylphenyl) phosphate;trityl 2-methylprop-2-enoate
CID 174432388
[2-[2-(2-methylprop-2-enoyloxy)-2,2-diphenylethoxy]-1,1-diphenylethyl] 2-methylprop-2-enoate
CID 174279576
[1-hydroxy-1-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate;phthalic acid
CID 174415420
4-trityloxybutyl 2-methylprop-2-enoate
CID 141487802
bis[bis[4-(dimethylamino)phenyl]-phenylmethyl] oxalate
CID 139713541
1-O-acetyl 2-O-(2-methylprop-2-enoyl) 3-O-trityl 2-hydroxypropane-1,2,3-tricarboxylate
CID 174813629
[(4-methylcyclohexyl)-diphenylmethyl] 2-methylprop-2-enoate
CID 101089471
[3-methyl-2-(2-methylprop-2-enoyloxymethyl)-2-phenylbutyl] 2-methylprop-2-enoate
CID 22918054
(2-methyl-1,3-diphenylpropan-2-yl) 2-methylprop-2-enoate
CID 175308811

Frequently Asked Questions

What is the IUPAC name of ethane;isocyanic acid;trityl 2-methylprop-2-enoate?
The IUPAC name of ethane;isocyanic acid;trityl 2-methylprop-2-enoate (CID 174509512) is ethane;isocyanic acid;trityl 2-methylprop-2-enoate.
What is the SMILES notation for ethane;isocyanic acid;trityl 2-methylprop-2-enoate?
The canonical SMILES for ethane;isocyanic acid;trityl 2-methylprop-2-enoate is C=C(C)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1.CC.N=C=O.
What is the InChIKey of ethane;isocyanic acid;trityl 2-methylprop-2-enoate?
The InChIKey is RDZLDBOPSHZXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O2.C2H6.CHNO/c1-18(2)22(24)25-23(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-2;2-1-3/h3-17H,1H2,2H3;1-2H3;2H.
What are the key properties of ethane;isocyanic acid;trityl 2-methylprop-2-enoate?
ethane;isocyanic acid;trityl 2-methylprop-2-enoate has a molecular weight of 401.51 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;isocyanic acid;trityl 2-methylprop-2-enoate is sourced from PubChem (CID 174509512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).