[10-(2-methylpropanoyloxy)-4-propanoylanthracen-9-yl] 2-methylpropanoate

C25H26O5 — CID 135202083

IUPAC[10-(2-methylpropanoyloxy)-4-propanoylanthracen-9-yl] 2-methylpropanoate
SMILESCCC(=O)c1cccc2c(OC(=O)C(C)C)c3ccccc3c(OC(=O)C(C)C)c12
InChIInChI=1S/C25H26O5/c1-6-20(26)18-12-9-13-19-21(18)23(30-25(28)15(4)5)17-11-8-7-10-16(17)22(19)29-24(27)14(2)3/h7-15H,6H2,1-5H3
InChIKeyJRLVBQXPSDDHGL-UHFFFAOYSA-N
MW406.48 g/mol
LogP5.71
Rot. Bonds6

About [10-(2-methylpropanoyloxy)-4-propanoylanthracen-9-yl] 2-methylpropanoate

[10-(2-methylpropanoyloxy)-4-propanoylanthracen-9-yl] 2-methylpropanoate (PubChem CID 135202083) has the molecular formula C25H26O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is [10-(2-methylpropanoyloxy)-4-propanoylanthracen-9-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[10-(2-methylpropanoyloxy)-4-propanoylanthracen-9-yl] 2-methylpropanoate
PubChem CID135202083
Molecular FormulaC25H26O5
Molecular Weight406.48 g/mol
Exact Mass406.18
IUPAC Name[10-(2-methylpropanoyloxy)-4-propanoylanthracen-9-yl] 2-methylpropanoate
SMILESCCC(=O)c1cccc2c(OC(=O)C(C)C)c3ccccc3c(OC(=O)C(C)C)c12
InChIInChI=1S/C25H26O5/c1-6-20(26)18-12-9-13-19-21(18)23(30-25(28)15(4)5)17-11-8-7-10-16(17)22(19)29-24(27)14(2)3/h7-15H,6H2,1-5H3
InChIKeyJRLVBQXPSDDHGL-UHFFFAOYSA-N
XLogP5.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[3-methyl-10-(2-methylpropanoyloxy)anthracen-9-yl] 2-methylpropanoate
CID 138558738
2-(2-methylpropanoyloxy)benzoic acid
CID 54224926
methyl 2-methyl-3-naphthalen-1-yl-3-oxopropanoate
CID 62715188
1-[2-(bromomethyl)phenyl]propan-1-one
CID 68951080
(4-propanoylphenyl) 2-methylpropanoate
CID 19170731
(10-bromoanthracen-9-yl) 2-methylbutanoate
CID 58341696
1-[3-(bromomethyl)-2-methoxyphenyl]propan-1-one
CID 118843636
(2-methoxycarbonyl-6-propanoylphenyl) naphthalene-1-carboxylate
CID 19972770
(2-hydroxy-6-propanoylphenyl) 3-(2-hydroxyphenyl)propanoate
CID 57311028
ethane;1-(2-ethoxyphenyl)propan-1-one
CID 145111899
bis(1-(2-hydroxyphenyl)propan-1-one);3-methylpentane
CID 91487886
1-(2,3-diaminophenyl)propan-1-one
CID 14773132

Frequently Asked Questions

What is the IUPAC name of [10-(2-methylpropanoyloxy)-4-propanoylanthracen-9-yl] 2-methylpropanoate?
The IUPAC name of [10-(2-methylpropanoyloxy)-4-propanoylanthracen-9-yl] 2-methylpropanoate (CID 135202083) is [10-(2-methylpropanoyloxy)-4-propanoylanthracen-9-yl] 2-methylpropanoate.
What is the SMILES notation for [10-(2-methylpropanoyloxy)-4-propanoylanthracen-9-yl] 2-methylpropanoate?
The canonical SMILES for [10-(2-methylpropanoyloxy)-4-propanoylanthracen-9-yl] 2-methylpropanoate is CCC(=O)c1cccc2c(OC(=O)C(C)C)c3ccccc3c(OC(=O)C(C)C)c12.
What is the InChIKey of [10-(2-methylpropanoyloxy)-4-propanoylanthracen-9-yl] 2-methylpropanoate?
The InChIKey is JRLVBQXPSDDHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O5/c1-6-20(26)18-12-9-13-19-21(18)23(30-25(28)15(4)5)17-11-8-7-10-16(17)22(19)29-24(27)14(2)3/h7-15H,6H2,1-5H3.
What are the key properties of [10-(2-methylpropanoyloxy)-4-propanoylanthracen-9-yl] 2-methylpropanoate?
[10-(2-methylpropanoyloxy)-4-propanoylanthracen-9-yl] 2-methylpropanoate has a molecular weight of 406.48 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(2-methylpropanoyloxy)-4-propanoylanthracen-9-yl] 2-methylpropanoate is sourced from PubChem (CID 135202083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).