1-phenylmethoxy-2-(tritylamino)octadec-4-en-3-one

C44H55NO2 — CID 85193277

IUPAC1-phenylmethoxy-2-(tritylamino)octadec-4-en-3-one
SMILESCCCCCCCCCCCCCC=CC(=O)C(COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H55NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-26-35-43(46)42(37-47-36-38-27-18-14-19-28-38)45-44(39-29-20-15-21-30-39,40-31-22-16-23-32-40)41-33-24-17-25-34-41/h14-35,42,45H,2-13,36-37H2,1H3
InChIKeyNJCZODAPGABXJX-UHFFFAOYSA-N
MW629.93 g/mol
LogP10.98
Rot. Bonds23

About 1-phenylmethoxy-2-(tritylamino)octadec-4-en-3-one

1-phenylmethoxy-2-(tritylamino)octadec-4-en-3-one (PubChem CID 85193277) has the molecular formula C44H55NO2 and a molecular weight of 629.93 g/mol. Its IUPAC name is 1-phenylmethoxy-2-(tritylamino)octadec-4-en-3-one.

Molecular Properties

Compound Name1-phenylmethoxy-2-(tritylamino)octadec-4-en-3-one
PubChem CID85193277
Molecular FormulaC44H55NO2
Molecular Weight629.93 g/mol
Exact Mass629.42
IUPAC Name1-phenylmethoxy-2-(tritylamino)octadec-4-en-3-one
SMILESCCCCCCCCCCCCCC=CC(=O)C(COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H55NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-26-35-43(46)42(37-47-36-38-27-18-14-19-28-38)45-44(39-29-20-15-21-30-39,40-31-22-16-23-32-40)41-33-24-17-25-34-41/h14-35,42,45H,2-13,36-37H2,1H3
InChIKeyNJCZODAPGABXJX-UHFFFAOYSA-N
XLogP10.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.93
LogP ≤ 510.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxy-2-(tritylamino)octadec-4-en-3-one?
The IUPAC name of 1-phenylmethoxy-2-(tritylamino)octadec-4-en-3-one (CID 85193277) is 1-phenylmethoxy-2-(tritylamino)octadec-4-en-3-one.
What is the SMILES notation for 1-phenylmethoxy-2-(tritylamino)octadec-4-en-3-one?
The canonical SMILES for 1-phenylmethoxy-2-(tritylamino)octadec-4-en-3-one is CCCCCCCCCCCCCC=CC(=O)C(COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-phenylmethoxy-2-(tritylamino)octadec-4-en-3-one?
The InChIKey is NJCZODAPGABXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-26-35-43(46)42(37-47-36-38-27-18-14-19-28-38)45-44(39-29-20-15-21-30-39,40-31-22-16-23-32-40)41-33-24-17-25-34-41/h14-35,42,45H,2-13,36-37H2,1H3.
What are the key properties of 1-phenylmethoxy-2-(tritylamino)octadec-4-en-3-one?
1-phenylmethoxy-2-(tritylamino)octadec-4-en-3-one has a molecular weight of 629.93 g/mol, XLogP of 10.98, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxy-2-(tritylamino)octadec-4-en-3-one is sourced from PubChem (CID 85193277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).