[3-methyl-10-(2-methylpropanoyloxy)anthracen-9-yl] 2-methylpropanoate

C23H24O4 — CID 138558738

IUPAC[3-methyl-10-(2-methylpropanoyloxy)anthracen-9-yl] 2-methylpropanoate
SMILESCc1ccc2c(OC(=O)C(C)C)c3ccccc3c(OC(=O)C(C)C)c2c1
InChIInChI=1S/C23H24O4/c1-13(2)22(24)26-20-16-8-6-7-9-17(16)21(27-23(25)14(3)4)19-12-15(5)10-11-18(19)20/h6-14H,1-5H3
InChIKeyMTFLJQLLOLTWGA-UHFFFAOYSA-N
MW364.44 g/mol
LogP5.42
Rot. Bonds4

About [3-methyl-10-(2-methylpropanoyloxy)anthracen-9-yl] 2-methylpropanoate

[3-methyl-10-(2-methylpropanoyloxy)anthracen-9-yl] 2-methylpropanoate (PubChem CID 138558738) has the molecular formula C23H24O4 and a molecular weight of 364.44 g/mol. Its IUPAC name is [3-methyl-10-(2-methylpropanoyloxy)anthracen-9-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-methyl-10-(2-methylpropanoyloxy)anthracen-9-yl] 2-methylpropanoate
PubChem CID138558738
Molecular FormulaC23H24O4
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Name[3-methyl-10-(2-methylpropanoyloxy)anthracen-9-yl] 2-methylpropanoate
SMILESCc1ccc2c(OC(=O)C(C)C)c3ccccc3c(OC(=O)C(C)C)c2c1
InChIInChI=1S/C23H24O4/c1-13(2)22(24)26-20-16-8-6-7-9-17(16)21(27-23(25)14(3)4)19-12-15(5)10-11-18(19)20/h6-14H,1-5H3
InChIKeyMTFLJQLLOLTWGA-UHFFFAOYSA-N
XLogP5.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.44
LogP ≤ 55.42
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-butanoyloxy-3-methylanthracen-9-yl) butanoate
CID 135239818
(2,7-dimethyl-10-propan-2-yloxycarbonyloxyanthracen-9-yl) propan-2-yl carbonate
CID 135239669
(2,6-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate
CID 135239667
(3-methyl-10-octanoyloxyanthracen-9-yl) octanoate
CID 135239614
[2-(3-methylphenyl)phenyl] 2-methylpropanoate
CID 170389362
[10-(2-methylpropanoyloxy)-4-propanoylanthracen-9-yl] 2-methylpropanoate
CID 135202083
[2,3-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate
CID 135239613
2,7-dimethyltriphenylene
CID 23261750
(2-methoxyphenyl) 2-methylpropanoate
CID 836904
(4-methoxynaphthalen-1-yl) 2-methylpropanoate
CID 142734241
2,9,10-trimethylphenanthrene
CID 11345039
ethane;2-methyltriphenylene
CID 91569125

Frequently Asked Questions

What is the IUPAC name of [3-methyl-10-(2-methylpropanoyloxy)anthracen-9-yl] 2-methylpropanoate?
The IUPAC name of [3-methyl-10-(2-methylpropanoyloxy)anthracen-9-yl] 2-methylpropanoate (CID 138558738) is [3-methyl-10-(2-methylpropanoyloxy)anthracen-9-yl] 2-methylpropanoate.
What is the SMILES notation for [3-methyl-10-(2-methylpropanoyloxy)anthracen-9-yl] 2-methylpropanoate?
The canonical SMILES for [3-methyl-10-(2-methylpropanoyloxy)anthracen-9-yl] 2-methylpropanoate is Cc1ccc2c(OC(=O)C(C)C)c3ccccc3c(OC(=O)C(C)C)c2c1.
What is the InChIKey of [3-methyl-10-(2-methylpropanoyloxy)anthracen-9-yl] 2-methylpropanoate?
The InChIKey is MTFLJQLLOLTWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4/c1-13(2)22(24)26-20-16-8-6-7-9-17(16)21(27-23(25)14(3)4)19-12-15(5)10-11-18(19)20/h6-14H,1-5H3.
What are the key properties of [3-methyl-10-(2-methylpropanoyloxy)anthracen-9-yl] 2-methylpropanoate?
[3-methyl-10-(2-methylpropanoyloxy)anthracen-9-yl] 2-methylpropanoate has a molecular weight of 364.44 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-10-(2-methylpropanoyloxy)anthracen-9-yl] 2-methylpropanoate is sourced from PubChem (CID 138558738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).