(10-methoxyanthracen-9-yl) 2-methyl-4-oxopentanoate

C21H20O4 — CID 153455253

IUPAC(10-methoxyanthracen-9-yl) 2-methyl-4-oxopentanoate
SMILESCOc1c2ccccc2c(OC(=O)C(C)CC(C)=O)c2ccccc12
InChIInChI=1S/C21H20O4/c1-13(12-14(2)22)21(23)25-20-17-10-6-4-8-15(17)19(24-3)16-9-5-7-11-18(16)20/h4-11,13H,12H2,1-3H3
InChIKeyYXXHDIPNJRETDP-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.52
Rot. Bonds5

About (10-methoxyanthracen-9-yl) 2-methyl-4-oxopentanoate

(10-methoxyanthracen-9-yl) 2-methyl-4-oxopentanoate (PubChem CID 153455253) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is (10-methoxyanthracen-9-yl) 2-methyl-4-oxopentanoate.

Molecular Properties

Compound Name(10-methoxyanthracen-9-yl) 2-methyl-4-oxopentanoate
PubChem CID153455253
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name(10-methoxyanthracen-9-yl) 2-methyl-4-oxopentanoate
SMILESCOc1c2ccccc2c(OC(=O)C(C)CC(C)=O)c2ccccc12
InChIInChI=1S/C21H20O4/c1-13(12-14(2)22)21(23)25-20-17-10-6-4-8-15(17)19(24-3)16-9-5-7-11-18(16)20/h4-11,13H,12H2,1-3H3
InChIKeyYXXHDIPNJRETDP-UHFFFAOYSA-N
XLogP4.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(10-bromoanthracen-9-yl) 2-methylbutanoate
CID 58341696
1-(10-methoxyanthracen-9-yl)ethanone
CID 176915779
(4-acetyloxy-2-butan-2-yl-3-methoxynaphthalen-1-yl) acetate
CID 19872930
diphenyl 2-methylbutanedioate
CID 19419895
(4-ethoxycarbonyloxy-2,3-dimethoxynaphthalen-1-yl) ethyl carbonate
CID 14302873
(10-methoxyanthracen-9-yl) N-(6-acetamido-2,4,4-trimethylhexyl)carbamate
CID 153455280
1-(6-methoxy-2-pyridinyl)-2-methylpentane-1,4-dione
CID 103347929
[3-methyl-10-(2-methylpropanoyloxy)anthracen-9-yl] 2-methylpropanoate
CID 138558738
4-[2-(hydroxymethyl)phenoxy]pentan-2-one
CID 64697349
1,2-diphenylpentane-1,4-dione
CID 13184730
(3,4,5-trimethoxyphenyl) 2-methylbutanoate
CID 91873545
ethane;methyl 2-benzoyl-4-oxopentanoate
CID 91281655

Frequently Asked Questions

What is the IUPAC name of (10-methoxyanthracen-9-yl) 2-methyl-4-oxopentanoate?
The IUPAC name of (10-methoxyanthracen-9-yl) 2-methyl-4-oxopentanoate (CID 153455253) is (10-methoxyanthracen-9-yl) 2-methyl-4-oxopentanoate.
What is the SMILES notation for (10-methoxyanthracen-9-yl) 2-methyl-4-oxopentanoate?
The canonical SMILES for (10-methoxyanthracen-9-yl) 2-methyl-4-oxopentanoate is COc1c2ccccc2c(OC(=O)C(C)CC(C)=O)c2ccccc12.
What is the InChIKey of (10-methoxyanthracen-9-yl) 2-methyl-4-oxopentanoate?
The InChIKey is YXXHDIPNJRETDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-13(12-14(2)22)21(23)25-20-17-10-6-4-8-15(17)19(24-3)16-9-5-7-11-18(16)20/h4-11,13H,12H2,1-3H3.
What are the key properties of (10-methoxyanthracen-9-yl) 2-methyl-4-oxopentanoate?
(10-methoxyanthracen-9-yl) 2-methyl-4-oxopentanoate has a molecular weight of 336.39 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10-methoxyanthracen-9-yl) 2-methyl-4-oxopentanoate is sourced from PubChem (CID 153455253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).