methyl 3-oxo-5-[2-[2-(tritylamino)ethoxymethyl]phenyl]pentanoate

C34H35NO4 — CID 18765860

IUPACmethyl 3-oxo-5-[2-[2-(tritylamino)ethoxymethyl]phenyl]pentanoate
SMILESCOC(=O)CC(=O)CCc1ccccc1COCCNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H35NO4/c1-38-33(37)25-32(36)22-21-27-13-11-12-14-28(27)26-39-24-23-35-34(29-15-5-2-6-16-29,30-17-7-3-8-18-30)31-19-9-4-10-20-31/h2-20,35H,21-26H2,1H3
InChIKeyOYNYSZBGEIJDID-UHFFFAOYSA-N
MW521.66 g/mol
LogP5.85
Rot. Bonds14

About methyl 3-oxo-5-[2-[2-(tritylamino)ethoxymethyl]phenyl]pentanoate

methyl 3-oxo-5-[2-[2-(tritylamino)ethoxymethyl]phenyl]pentanoate (PubChem CID 18765860) has the molecular formula C34H35NO4 and a molecular weight of 521.66 g/mol. Its IUPAC name is methyl 3-oxo-5-[2-[2-(tritylamino)ethoxymethyl]phenyl]pentanoate.

Molecular Properties

Compound Namemethyl 3-oxo-5-[2-[2-(tritylamino)ethoxymethyl]phenyl]pentanoate
PubChem CID18765860
Molecular FormulaC34H35NO4
Molecular Weight521.66 g/mol
Exact Mass521.26
IUPAC Namemethyl 3-oxo-5-[2-[2-(tritylamino)ethoxymethyl]phenyl]pentanoate
SMILESCOC(=O)CC(=O)CCc1ccccc1COCCNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H35NO4/c1-38-33(37)25-32(36)22-21-27-13-11-12-14-28(27)26-39-24-23-35-34(29-15-5-2-6-16-29,30-17-7-3-8-18-30)31-19-9-4-10-20-31/h2-20,35H,21-26H2,1H3
InChIKeyOYNYSZBGEIJDID-UHFFFAOYSA-N
XLogP5.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-5-[2-[2-(tritylamino)ethoxymethyl]phenyl]pentanoate?
The IUPAC name of methyl 3-oxo-5-[2-[2-(tritylamino)ethoxymethyl]phenyl]pentanoate (CID 18765860) is methyl 3-oxo-5-[2-[2-(tritylamino)ethoxymethyl]phenyl]pentanoate.
What is the SMILES notation for methyl 3-oxo-5-[2-[2-(tritylamino)ethoxymethyl]phenyl]pentanoate?
The canonical SMILES for methyl 3-oxo-5-[2-[2-(tritylamino)ethoxymethyl]phenyl]pentanoate is COC(=O)CC(=O)CCc1ccccc1COCCNC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-oxo-5-[2-[2-(tritylamino)ethoxymethyl]phenyl]pentanoate?
The InChIKey is OYNYSZBGEIJDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO4/c1-38-33(37)25-32(36)22-21-27-13-11-12-14-28(27)26-39-24-23-35-34(29-15-5-2-6-16-29,30-17-7-3-8-18-30)31-19-9-4-10-20-31/h2-20,35H,21-26H2,1H3.
What are the key properties of methyl 3-oxo-5-[2-[2-(tritylamino)ethoxymethyl]phenyl]pentanoate?
methyl 3-oxo-5-[2-[2-(tritylamino)ethoxymethyl]phenyl]pentanoate has a molecular weight of 521.66 g/mol, XLogP of 5.85, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-5-[2-[2-(tritylamino)ethoxymethyl]phenyl]pentanoate is sourced from PubChem (CID 18765860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).