[(1S)-2-oxo-1,2-diphenylethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate

C29H17ClO5 — CID 97081046

IUPAC[(1S)-2-oxo-1,2-diphenylethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESO=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C29H17ClO5/c30-24-22(16-15-21-23(24)27(33)20-14-8-7-13-19(20)26(21)32)29(34)35-28(18-11-5-2-6-12-18)25(31)17-9-3-1-4-10-17/h1-16,28H/t28-/m0/s1
InChIKeyXZIBCJKEAMMXOM-NDEPHWFRSA-N
MW480.90 g/mol
LogP5.90
Rot. Bonds5

About [(1S)-2-oxo-1,2-diphenylethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate

[(1S)-2-oxo-1,2-diphenylethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 97081046) has the molecular formula C29H17ClO5 and a molecular weight of 480.90 g/mol. Its IUPAC name is [(1S)-2-oxo-1,2-diphenylethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-2-oxo-1,2-diphenylethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
PubChem CID97081046
Molecular FormulaC29H17ClO5
Molecular Weight480.90 g/mol
Exact Mass480.08
IUPAC Name[(1S)-2-oxo-1,2-diphenylethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESO=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C29H17ClO5/c30-24-22(16-15-21-23(24)27(33)20-14-8-7-13-19(20)26(21)32)29(34)35-28(18-11-5-2-6-12-18)25(31)17-9-3-1-4-10-17/h1-16,28H/t28-/m0/s1
InChIKeyXZIBCJKEAMMXOM-NDEPHWFRSA-N
XLogP5.90
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.90
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S)-2-oxo-1,2-diphenylethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16521495
(2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 3418613
[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 7980488
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-methoxybenzoate
CID 3276868
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-chloro-2-hydroxybenzoate
CID 26478361
(2-oxo-1,2-diphenylethyl) 2-chloro-5-sulfamoylbenzoate
CID 42985828
2-ethoxyethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55354845
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 42972946
(2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate
CID 2936140
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55417486
bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate
CID 126186651

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxo-1,2-diphenylethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [(1S)-2-oxo-1,2-diphenylethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate (CID 97081046) is [(1S)-2-oxo-1,2-diphenylethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [(1S)-2-oxo-1,2-diphenylethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [(1S)-2-oxo-1,2-diphenylethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate is O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O.
What is the InChIKey of [(1S)-2-oxo-1,2-diphenylethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is XZIBCJKEAMMXOM-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H17ClO5/c30-24-22(16-15-21-23(24)27(33)20-14-8-7-13-19(20)26(21)32)29(34)35-28(18-11-5-2-6-12-18)25(31)17-9-3-1-4-10-17/h1-16,28H/t28-/m0/s1.
What are the key properties of [(1S)-2-oxo-1,2-diphenylethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
[(1S)-2-oxo-1,2-diphenylethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 480.90 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxo-1,2-diphenylethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 97081046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).