[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate

C28H20N2O6 — CID 41296538

IUPAC[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
SMILESCc1oc(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H20N2O6/c1-15-23(30-27(35-15)17-8-4-3-5-9-17)28(34)36-16(2)26(33)29-18-12-13-21-22(14-18)25(32)20-11-7-6-10-19(20)24(21)31/h3-14,16H,1-2H3,(H,29,33)/t16-/m1/s1
InChIKeyOACXZNPPQVRHMV-MRXNPFEDSA-N
MW480.48 g/mol
LogP4.61
Rot. Bonds5

About [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate

[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate (PubChem CID 41296538) has the molecular formula C28H20N2O6 and a molecular weight of 480.48 g/mol. Its IUPAC name is [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
PubChem CID41296538
Molecular FormulaC28H20N2O6
Molecular Weight480.48 g/mol
Exact Mass480.13
IUPAC Name[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
SMILESCc1oc(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H20N2O6/c1-15-23(30-27(35-15)17-8-4-3-5-9-17)28(34)36-16(2)26(33)29-18-12-13-21-22(14-18)25(32)20-11-7-6-10-19(20)24(21)31/h3-14,16H,1-2H3,(H,29,33)/t16-/m1/s1
InChIKeyOACXZNPPQVRHMV-MRXNPFEDSA-N
XLogP4.61
TPSA115.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

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CID 8950182
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CID 8950257
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 8950375
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 8861064
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 8950304
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
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[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7726785
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 42885988
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 8950136
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 42972971
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 41185300

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate?
The IUPAC name of [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate (CID 41296538) is [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate is Cc1oc(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate?
The InChIKey is OACXZNPPQVRHMV-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H20N2O6/c1-15-23(30-27(35-15)17-8-4-3-5-9-17)28(34)36-16(2)26(33)29-18-12-13-21-22(14-18)25(32)20-11-7-6-10-19(20)24(21)31/h3-14,16H,1-2H3,(H,29,33)/t16-/m1/s1.
What are the key properties of [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate?
[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate has a molecular weight of 480.48 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 41296538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).