[2-(benzhydrylamino)-2-oxoethyl] anthracene-9-carboxylate

C30H23NO3 — CID 23876740

IUPAC[2-(benzhydrylamino)-2-oxoethyl] anthracene-9-carboxylate
SMILESO=C(COC(=O)c1c2ccccc2cc2ccccc12)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H23NO3/c32-27(31-29(21-11-3-1-4-12-21)22-13-5-2-6-14-22)20-34-30(33)28-25-17-9-7-15-23(25)19-24-16-8-10-18-26(24)28/h1-19,29H,20H2,(H,31,32)
InChIKeyFPJQIFWADDOPLR-UHFFFAOYSA-N
MW445.52 g/mol
LogP6.06
Rot. Bonds6

About [2-(benzhydrylamino)-2-oxoethyl] anthracene-9-carboxylate

[2-(benzhydrylamino)-2-oxoethyl] anthracene-9-carboxylate (PubChem CID 23876740) has the molecular formula C30H23NO3 and a molecular weight of 445.52 g/mol. Its IUPAC name is [2-(benzhydrylamino)-2-oxoethyl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[2-(benzhydrylamino)-2-oxoethyl] anthracene-9-carboxylate
PubChem CID23876740
Molecular FormulaC30H23NO3
Molecular Weight445.52 g/mol
Exact Mass445.17
IUPAC Name[2-(benzhydrylamino)-2-oxoethyl] anthracene-9-carboxylate
SMILESO=C(COC(=O)c1c2ccccc2cc2ccccc12)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H23NO3/c32-27(31-29(21-11-3-1-4-12-21)22-13-5-2-6-14-22)20-34-30(33)28-25-17-9-7-15-23(25)19-24-16-8-10-18-26(24)28/h1-19,29H,20H2,(H,31,32)
InChIKeyFPJQIFWADDOPLR-UHFFFAOYSA-N
XLogP6.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] anthracene-9-carboxylate
CID 2630406
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] anthracene-9-carboxylate
CID 3996616
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] anthracene-9-carboxylate
CID 7786622
[2-(benzhydrylamino)-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834182
[2-(cyclopentylamino)-2-oxoethyl] anthracene-9-carboxylate
CID 2511548
[2-(benzhydrylamino)-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2366069
[2-(benzhydrylamino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926664
[2-(benzhydrylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519942
[2-(benzhydrylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619818
[2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 2511499
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] anthracene-9-carboxylate
CID 9231199
[2-(benzhydrylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2353435

Frequently Asked Questions

What is the IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] anthracene-9-carboxylate?
The IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] anthracene-9-carboxylate (CID 23876740) is [2-(benzhydrylamino)-2-oxoethyl] anthracene-9-carboxylate.
What is the SMILES notation for [2-(benzhydrylamino)-2-oxoethyl] anthracene-9-carboxylate?
The canonical SMILES for [2-(benzhydrylamino)-2-oxoethyl] anthracene-9-carboxylate is O=C(COC(=O)c1c2ccccc2cc2ccccc12)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(benzhydrylamino)-2-oxoethyl] anthracene-9-carboxylate?
The InChIKey is FPJQIFWADDOPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23NO3/c32-27(31-29(21-11-3-1-4-12-21)22-13-5-2-6-14-22)20-34-30(33)28-25-17-9-7-15-23(25)19-24-16-8-10-18-26(24)28/h1-19,29H,20H2,(H,31,32).
What are the key properties of [2-(benzhydrylamino)-2-oxoethyl] anthracene-9-carboxylate?
[2-(benzhydrylamino)-2-oxoethyl] anthracene-9-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzhydrylamino)-2-oxoethyl] anthracene-9-carboxylate is sourced from PubChem (CID 23876740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).