[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate

C26H22O3 — CID 7786565

IUPAC[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate
SMILESCCc1ccc(C(=O)[C@@H](C)OC(=O)c2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C26H22O3/c1-3-18-12-14-19(15-13-18)25(27)17(2)29-26(28)24-22-10-6-4-8-20(22)16-21-9-5-7-11-23(21)24/h4-17H,3H2,1-2H3/t17-/m1/s1
InChIKeyGPXVGXVHBMEQQR-QGZVFWFLSA-N
MW382.46 g/mol
LogP5.98
Rot. Bonds5

About [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate

[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate (PubChem CID 7786565) has the molecular formula C26H22O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate
PubChem CID7786565
Molecular FormulaC26H22O3
Molecular Weight382.46 g/mol
Exact Mass382.16
IUPAC Name[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate
SMILESCCc1ccc(C(=O)[C@@H](C)OC(=O)c2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C26H22O3/c1-3-18-12-14-19(15-13-18)25(27)17(2)29-26(28)24-22-10-6-4-8-20(22)16-21-9-5-7-11-23(21)24/h4-17H,3H2,1-2H3/t17-/m1/s1
InChIKeyGPXVGXVHBMEQQR-QGZVFWFLSA-N
XLogP5.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-oxo-1-phenylpropan-2-yl] anthracene-9-carboxylate
CID 2568505
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786517
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 7698131
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 7889553
[(2S)-1-amino-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786575
propan-2-yl anthracene-9-carboxylate
CID 12646743
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786528
4-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239598
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785197
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786573
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549699
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 18199378

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate?
The IUPAC name of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate (CID 7786565) is [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate.
What is the SMILES notation for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate?
The canonical SMILES for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate is CCc1ccc(C(=O)[C@@H](C)OC(=O)c2c3ccccc3cc3ccccc23)cc1.
What is the InChIKey of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate?
The InChIKey is GPXVGXVHBMEQQR-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H22O3/c1-3-18-12-14-19(15-13-18)25(27)17(2)29-26(28)24-22-10-6-4-8-20(22)16-21-9-5-7-11-23(21)24/h4-17H,3H2,1-2H3/t17-/m1/s1.
What are the key properties of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate?
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate is sourced from PubChem (CID 7786565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).