(2,6-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate

C22H22O4 — CID 135239667

IUPAC(2,6-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate
SMILESCCC(=O)Oc1c2ccc(C)cc2c(OC(=O)CC)c2ccc(C)cc12
InChIInChI=1S/C22H22O4/c1-5-19(23)25-21-15-9-7-14(4)12-18(15)22(26-20(24)6-2)16-10-8-13(3)11-17(16)21/h7-12H,5-6H2,1-4H3
InChIKeyMTHLBHDSIJYAKA-UHFFFAOYSA-N
MW350.41 g/mol
LogP5.24
Rot. Bonds4

About (2,6-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate

(2,6-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate (PubChem CID 135239667) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is (2,6-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate.

Molecular Properties

Compound Name(2,6-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate
PubChem CID135239667
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name(2,6-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate
SMILESCCC(=O)Oc1c2ccc(C)cc2c(OC(=O)CC)c2ccc(C)cc12
InChIInChI=1S/C22H22O4/c1-5-19(23)25-21-15-9-7-14(4)12-18(15)22(26-20(24)6-2)16-10-8-13(3)11-17(16)21/h7-12H,5-6H2,1-4H3
InChIKeyMTHLBHDSIJYAKA-UHFFFAOYSA-N
XLogP5.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.41
LogP ≤ 55.24
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
(2,3-dimethoxy-6-methyl-4-propoxynaphthalen-1-yl) propanoate
CID 23038323
(2,3-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate
CID 135239606
(3-methyl-10-octanoyloxyanthracen-9-yl) octanoate
CID 135239614
(7-methylnaphthalen-2-yl) propanoate
CID 23046881
(2,7-dimethyl-10-propan-2-yloxycarbonyloxyanthracen-9-yl) propan-2-yl carbonate
CID 135239669
[3-methyl-10-(2-methylpropanoyloxy)anthracen-9-yl] 2-methylpropanoate
CID 138558738
[10-(2-ethylhexoxycarbonyloxy)-2,6-dimethylanthracen-9-yl] 2-ethylhexyl carbonate
CID 135239787
(2,6-ditert-butyl-4-methylphenyl) propanoate
CID 5105672
[4-(2,2-dimethylpropanoyloxy)-2,3-dimethoxy-6-methylnaphthalen-1-yl] pentanoate
CID 23038432
(6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate
CID 149158601
phenyl propanoate
CID 161258381

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate?
The IUPAC name of (2,6-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate (CID 135239667) is (2,6-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate.
What is the SMILES notation for (2,6-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate?
The canonical SMILES for (2,6-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate is CCC(=O)Oc1c2ccc(C)cc2c(OC(=O)CC)c2ccc(C)cc12.
What is the InChIKey of (2,6-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate?
The InChIKey is MTHLBHDSIJYAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-5-19(23)25-21-15-9-7-14(4)12-18(15)22(26-20(24)6-2)16-10-8-13(3)11-17(16)21/h7-12H,5-6H2,1-4H3.
What are the key properties of (2,6-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate?
(2,6-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate has a molecular weight of 350.41 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate is sourced from PubChem (CID 135239667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).