[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate

C26H21NO4 — CID 7786471

IUPAC[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2c3ccccc3cc3ccccc23)c1
InChIInChI=1S/C26H21NO4/c1-16(28)18-10-7-11-21(15-18)27-25(29)17(2)31-26(30)24-22-12-5-3-8-19(22)14-20-9-4-6-13-23(20)24/h3-15,17H,1-2H3,(H,27,29)/t17-/m1/s1
InChIKeyYIZVXQVAWIUWIN-QGZVFWFLSA-N
MW411.46 g/mol
LogP5.38
Rot. Bonds5

About [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate (PubChem CID 7786471) has the molecular formula C26H21NO4 and a molecular weight of 411.46 g/mol. Its IUPAC name is [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
PubChem CID7786471
Molecular FormulaC26H21NO4
Molecular Weight411.46 g/mol
Exact Mass411.15
IUPAC Name[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2c3ccccc3cc3ccccc23)c1
InChIInChI=1S/C26H21NO4/c1-16(28)18-10-7-11-21(15-18)27-25(29)17(2)31-26(30)24-22-12-5-3-8-19(22)14-20-9-4-6-13-23(20)24/h3-15,17H,1-2H3,(H,27,29)/t17-/m1/s1
InChIKeyYIZVXQVAWIUWIN-QGZVFWFLSA-N
XLogP5.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-1-(3-acetylanilino)-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-(4-methylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786496
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 46790161
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7418317
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7953511
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 2623845
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7780965
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292178
[(2R)-1-oxo-1-phenylpropan-2-yl] anthracene-9-carboxylate
CID 2568505
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 46825916
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 2603355

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate?
The IUPAC name of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate (CID 7786471) is [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate.
What is the SMILES notation for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate?
The canonical SMILES for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate is CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2c3ccccc3cc3ccccc23)c1.
What is the InChIKey of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate?
The InChIKey is YIZVXQVAWIUWIN-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H21NO4/c1-16(28)18-10-7-11-21(15-18)27-25(29)17(2)31-26(30)24-22-12-5-3-8-19(22)14-20-9-4-6-13-23(20)24/h3-15,17H,1-2H3,(H,27,29)/t17-/m1/s1.
What are the key properties of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate?
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate is sourced from PubChem (CID 7786471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).