[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate

C24H17ClO3 — CID 7786517

IUPAC[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate
SMILESC[C@H](OC(=O)c1c2ccccc2cc2ccccc12)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClO3/c1-15(23(26)16-10-12-19(25)13-11-16)28-24(27)22-20-8-4-2-6-17(20)14-18-7-3-5-9-21(18)22/h2-15H,1H3/t15-/m0/s1
InChIKeyJKHMSJLXABIJJK-HNNXBMFYSA-N
MW388.85 g/mol
LogP6.07
Rot. Bonds4

About [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate

[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate (PubChem CID 7786517) has the molecular formula C24H17ClO3 and a molecular weight of 388.85 g/mol. Its IUPAC name is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate
PubChem CID7786517
Molecular FormulaC24H17ClO3
Molecular Weight388.85 g/mol
Exact Mass388.09
IUPAC Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate
SMILESC[C@H](OC(=O)c1c2ccccc2cc2ccccc12)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClO3/c1-15(23(26)16-10-12-19(25)13-11-16)28-24(27)22-20-8-4-2-6-17(20)14-18-7-3-5-9-21(18)22/h2-15H,1H3/t15-/m0/s1
InChIKeyJKHMSJLXABIJJK-HNNXBMFYSA-N
XLogP6.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.85
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-oxo-1-phenylpropan-2-yl] anthracene-9-carboxylate
CID 2568505
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786565
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 16560185
[(2S)-1-amino-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786575
propan-2-yl anthracene-9-carboxylate
CID 12646743
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170397
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 5295168
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7298389
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476787
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239266
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786573
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889661

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate?
The IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate (CID 7786517) is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate.
What is the SMILES notation for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate?
The canonical SMILES for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate is C[C@H](OC(=O)c1c2ccccc2cc2ccccc12)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate?
The InChIKey is JKHMSJLXABIJJK-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H17ClO3/c1-15(23(26)16-10-12-19(25)13-11-16)28-24(27)22-20-8-4-2-6-17(20)14-18-7-3-5-9-21(18)22/h2-15H,1H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate?
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate has a molecular weight of 388.85 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate is sourced from PubChem (CID 7786517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).