ditrityl but-2-enedioate

C42H32O4 — CID 54115376

IUPACditrityl but-2-enedioate
SMILESO=C(C=CC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H32O4/c43-39(45-41(33-19-7-1-8-20-33,34-21-9-2-10-22-34)35-23-11-3-12-24-35)31-32-40(44)46-42(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-32H
InChIKeyNJZBFEDMIHZYAO-UHFFFAOYSA-N
MW600.71 g/mol
LogP8.61
Rot. Bonds10

About ditrityl but-2-enedioate

ditrityl but-2-enedioate (PubChem CID 54115376) has the molecular formula C42H32O4 and a molecular weight of 600.71 g/mol. Its IUPAC name is ditrityl but-2-enedioate.

Molecular Properties

Compound Nameditrityl but-2-enedioate
PubChem CID54115376
Molecular FormulaC42H32O4
Molecular Weight600.71 g/mol
Exact Mass600.23
IUPAC Nameditrityl but-2-enedioate
SMILESO=C(C=CC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H32O4/c43-39(45-41(33-19-7-1-8-20-33,34-21-9-2-10-22-34)35-23-11-3-12-24-35)31-32-40(44)46-42(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-32H
InChIKeyNJZBFEDMIHZYAO-UHFFFAOYSA-N
XLogP8.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ditrityl 2-chloropropanedioate
CID 139617895
2-phenylpropan-2-yl (Z)-4-tert-butylperoxy-4-oxobut-2-enoate
CID 175877677
trityl 3-hydroxypropanoate
CID 139650965
trityl cyclopropanecarboxylate
CID 75455178
acetic acid;trityl 2-methylprop-2-enoate
CID 174941434
2-methylprop-2-enoic acid;trityl 2-methylprop-2-enoate
CID 157298221
O-trityl ethanethioate
CID 3057355
tert-butyl (Z)-3-tritylsulfanylprop-2-enoate
CID 5377061
bis[bis[4-(dimethylamino)phenyl]-phenylmethyl] oxalate
CID 139713541
trityl 4-formylcyclohexane-1-carboxylate
CID 121274830
(3-acetyloxy-2,3-diphenylbutan-2-yl) acetate
CID 135011938
mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
CID 67065285

Frequently Asked Questions

What is the IUPAC name of ditrityl but-2-enedioate?
The IUPAC name of ditrityl but-2-enedioate (CID 54115376) is ditrityl but-2-enedioate.
What is the SMILES notation for ditrityl but-2-enedioate?
The canonical SMILES for ditrityl but-2-enedioate is O=C(C=CC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ditrityl but-2-enedioate?
The InChIKey is NJZBFEDMIHZYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32O4/c43-39(45-41(33-19-7-1-8-20-33,34-21-9-2-10-22-34)35-23-11-3-12-24-35)31-32-40(44)46-42(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-32H.
What are the key properties of ditrityl but-2-enedioate?
ditrityl but-2-enedioate has a molecular weight of 600.71 g/mol, XLogP of 8.61, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditrityl but-2-enedioate is sourced from PubChem (CID 54115376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).