ditrityl 2-chloropropanedioate

C41H31ClO4 — CID 139617895

IUPACditrityl 2-chloropropanedioate
SMILESO=C(OC(c1ccccc1)(c1ccccc1)c1ccccc1)C(Cl)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H31ClO4/c42-37(38(43)45-40(31-19-7-1-8-20-31,32-21-9-2-10-22-32)33-23-11-3-12-24-33)39(44)46-41(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30,37H
InChIKeyPGPXUODWBWGQGH-UHFFFAOYSA-N
MW623.15 g/mol
LogP8.66
Rot. Bonds10

About ditrityl 2-chloropropanedioate

ditrityl 2-chloropropanedioate (PubChem CID 139617895) has the molecular formula C41H31ClO4 and a molecular weight of 623.15 g/mol. Its IUPAC name is ditrityl 2-chloropropanedioate.

Molecular Properties

Compound Nameditrityl 2-chloropropanedioate
PubChem CID139617895
Molecular FormulaC41H31ClO4
Molecular Weight623.15 g/mol
Exact Mass622.19
IUPAC Nameditrityl 2-chloropropanedioate
SMILESO=C(OC(c1ccccc1)(c1ccccc1)c1ccccc1)C(Cl)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H31ClO4/c42-37(38(43)45-40(31-19-7-1-8-20-31,32-21-9-2-10-22-32)33-23-11-3-12-24-33)39(44)46-41(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30,37H
InChIKeyPGPXUODWBWGQGH-UHFFFAOYSA-N
XLogP8.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.15
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

ditrityl but-2-enedioate
CID 54115376
1-chloroethyl (2R)-2-trityloxypropanoate
CID 155219631
trityl 3-hydroxypropanoate
CID 139650965
trityl cyclopropanecarboxylate
CID 75455178
trityl 3-aminosulfanylpropanoate
CID 174465881
acetic acid;trityl 2-methylprop-2-enoate
CID 174941434
[dichloro(phenyl)methyl] carbamate
CID 66779545
2-methylprop-2-enoic acid;trityl 2-methylprop-2-enoate
CID 157298221
2,2-dibromo-2-phenylacetyl chloride
CID 56990356
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopropanoate
CID 21037585
O-trityl ethanethioate
CID 3057355
bis[bis[4-(dimethylamino)phenyl]-phenylmethyl] oxalate
CID 139713541

Frequently Asked Questions

What is the IUPAC name of ditrityl 2-chloropropanedioate?
The IUPAC name of ditrityl 2-chloropropanedioate (CID 139617895) is ditrityl 2-chloropropanedioate.
What is the SMILES notation for ditrityl 2-chloropropanedioate?
The canonical SMILES for ditrityl 2-chloropropanedioate is O=C(OC(c1ccccc1)(c1ccccc1)c1ccccc1)C(Cl)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ditrityl 2-chloropropanedioate?
The InChIKey is PGPXUODWBWGQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31ClO4/c42-37(38(43)45-40(31-19-7-1-8-20-31,32-21-9-2-10-22-32)33-23-11-3-12-24-33)39(44)46-41(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30,37H.
What are the key properties of ditrityl 2-chloropropanedioate?
ditrityl 2-chloropropanedioate has a molecular weight of 623.15 g/mol, XLogP of 8.66, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditrityl 2-chloropropanedioate is sourced from PubChem (CID 139617895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).