ethyl (2E)-2-cyclohexyloxyimino-2-[6-(tritylamino)-2-pyridinyl]acetate

C34H35N3O3 — CID 88615012

IUPACethyl (2E)-2-cyclohexyloxyimino-2-[6-(tritylamino)-2-pyridinyl]acetate
SMILESCCOC(=O)/C(=N/OC1CCCCC1)c1cccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C34H35N3O3/c1-2-39-33(38)32(37-40-29-22-13-6-14-23-29)30-24-15-25-31(35-30)36-34(26-16-7-3-8-17-26,27-18-9-4-10-19-27)28-20-11-5-12-21-28/h3-5,7-12,15-21,24-25,29H,2,6,13-14,22-23H2,1H3,(H,35,36)/b37-32+
InChIKeyNHGHJVSYWVYLLC-BQNXFWFHSA-N
MW533.67 g/mol
LogP7.10
Rot. Bonds10

About ethyl (2E)-2-cyclohexyloxyimino-2-[6-(tritylamino)-2-pyridinyl]acetate

ethyl (2E)-2-cyclohexyloxyimino-2-[6-(tritylamino)-2-pyridinyl]acetate (PubChem CID 88615012) has the molecular formula C34H35N3O3 and a molecular weight of 533.67 g/mol. Its IUPAC name is ethyl (2E)-2-cyclohexyloxyimino-2-[6-(tritylamino)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyclohexyloxyimino-2-[6-(tritylamino)-2-pyridinyl]acetate
PubChem CID88615012
Molecular FormulaC34H35N3O3
Molecular Weight533.67 g/mol
Exact Mass533.27
IUPAC Nameethyl (2E)-2-cyclohexyloxyimino-2-[6-(tritylamino)-2-pyridinyl]acetate
SMILESCCOC(=O)/C(=N/OC1CCCCC1)c1cccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C34H35N3O3/c1-2-39-33(38)32(37-40-29-22-13-6-14-23-29)30-24-15-25-31(35-30)36-34(26-16-7-3-8-17-26,27-18-9-4-10-19-27)28-20-11-5-12-21-28/h3-5,7-12,15-21,24-25,29H,2,6,13-14,22-23H2,1H3,(H,35,36)/b37-32+
InChIKeyNHGHJVSYWVYLLC-BQNXFWFHSA-N
XLogP7.10
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyclohexyloxyimino-2-[6-(tritylamino)-2-pyridinyl]acetate?
The IUPAC name of ethyl (2E)-2-cyclohexyloxyimino-2-[6-(tritylamino)-2-pyridinyl]acetate (CID 88615012) is ethyl (2E)-2-cyclohexyloxyimino-2-[6-(tritylamino)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl (2E)-2-cyclohexyloxyimino-2-[6-(tritylamino)-2-pyridinyl]acetate?
The canonical SMILES for ethyl (2E)-2-cyclohexyloxyimino-2-[6-(tritylamino)-2-pyridinyl]acetate is CCOC(=O)/C(=N/OC1CCCCC1)c1cccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of ethyl (2E)-2-cyclohexyloxyimino-2-[6-(tritylamino)-2-pyridinyl]acetate?
The InChIKey is NHGHJVSYWVYLLC-BQNXFWFHSA-N. The full InChI is InChI=1S/C34H35N3O3/c1-2-39-33(38)32(37-40-29-22-13-6-14-23-29)30-24-15-25-31(35-30)36-34(26-16-7-3-8-17-26,27-18-9-4-10-19-27)28-20-11-5-12-21-28/h3-5,7-12,15-21,24-25,29H,2,6,13-14,22-23H2,1H3,(H,35,36)/b37-32+.
What are the key properties of ethyl (2E)-2-cyclohexyloxyimino-2-[6-(tritylamino)-2-pyridinyl]acetate?
ethyl (2E)-2-cyclohexyloxyimino-2-[6-(tritylamino)-2-pyridinyl]acetate has a molecular weight of 533.67 g/mol, XLogP of 7.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-cyclohexyloxyimino-2-[6-(tritylamino)-2-pyridinyl]acetate is sourced from PubChem (CID 88615012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).