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

C25H21NO3 — CID 7786496

IUPAC[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)c2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C25H21NO3/c1-16-11-13-20(14-12-16)26-24(27)17(2)29-25(28)23-21-9-5-3-7-18(21)15-19-8-4-6-10-22(19)23/h3-15,17H,1-2H3,(H,26,27)/t17-/m1/s1
InChIKeyXOTXJDGEQMUYSN-QGZVFWFLSA-N
MW383.45 g/mol
LogP5.49
Rot. Bonds4

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

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate (PubChem CID 7786496) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
PubChem CID7786496
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)c2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C25H21NO3/c1-16-11-13-20(14-12-16)26-24(27)17(2)29-25(28)23-21-9-5-3-7-18(21)15-19-8-4-6-10-22(19)23/h3-15,17H,1-2H3,(H,26,27)/t17-/m1/s1
InChIKeyXOTXJDGEQMUYSN-QGZVFWFLSA-N
XLogP5.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.49
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

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786471
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 2558660
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786573
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972159
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786528
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
CID 7718055
[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506398
[(2S)-1-amino-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786575
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] anthracene-9-carboxylate
CID 8022152
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786599
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825067
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 3557338

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate?
The IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate (CID 7786496) is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate.
What is the SMILES notation for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate?
The canonical SMILES for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate is Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2c3ccccc3cc3ccccc23)cc1.
What is the InChIKey of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate?
The InChIKey is XOTXJDGEQMUYSN-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H21NO3/c1-16-11-13-20(14-12-16)26-24(27)17(2)29-25(28)23-21-9-5-3-7-18(21)15-19-8-4-6-10-22(19)23/h3-15,17H,1-2H3,(H,26,27)/t17-/m1/s1.
What are the key properties of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate?
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate is sourced from PubChem (CID 7786496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).