methyl 4-(5,5-dimethyl-8-oxo-6,7-dihydroanthracen-2-yl)benzoate

C24H22O3 — CID 21217157

IUPACmethyl 4-(5,5-dimethyl-8-oxo-6,7-dihydroanthracen-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc3cc4c(cc3c2)C(=O)CCC4(C)C)cc1
InChIInChI=1S/C24H22O3/c1-24(2)11-10-22(25)20-13-19-12-17(8-9-18(19)14-21(20)24)15-4-6-16(7-5-15)23(26)27-3/h4-9,12-14H,10-11H2,1-3H3
InChIKeyKQPLBYZXWQXIQS-UHFFFAOYSA-N
MW358.44 g/mol
LogP5.55
Rot. Bonds2

About methyl 4-(5,5-dimethyl-8-oxo-6,7-dihydroanthracen-2-yl)benzoate

methyl 4-(5,5-dimethyl-8-oxo-6,7-dihydroanthracen-2-yl)benzoate (PubChem CID 21217157) has the molecular formula C24H22O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is methyl 4-(5,5-dimethyl-8-oxo-6,7-dihydroanthracen-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5,5-dimethyl-8-oxo-6,7-dihydroanthracen-2-yl)benzoate
PubChem CID21217157
Molecular FormulaC24H22O3
Molecular Weight358.44 g/mol
Exact Mass358.16
IUPAC Namemethyl 4-(5,5-dimethyl-8-oxo-6,7-dihydroanthracen-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc3cc4c(cc3c2)C(=O)CCC4(C)C)cc1
InChIInChI=1S/C24H22O3/c1-24(2)11-10-22(25)20-13-19-12-17(8-9-18(19)14-21(20)24)15-4-6-16(7-5-15)23(26)27-3/h4-9,12-14H,10-11H2,1-3H3
InChIKeyKQPLBYZXWQXIQS-UHFFFAOYSA-N
XLogP5.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5,5-dimethyl-8-oxo-6,7-dihydroanthracen-2-yl)benzoate?
The IUPAC name of methyl 4-(5,5-dimethyl-8-oxo-6,7-dihydroanthracen-2-yl)benzoate (CID 21217157) is methyl 4-(5,5-dimethyl-8-oxo-6,7-dihydroanthracen-2-yl)benzoate.
What is the SMILES notation for methyl 4-(5,5-dimethyl-8-oxo-6,7-dihydroanthracen-2-yl)benzoate?
The canonical SMILES for methyl 4-(5,5-dimethyl-8-oxo-6,7-dihydroanthracen-2-yl)benzoate is COC(=O)c1ccc(-c2ccc3cc4c(cc3c2)C(=O)CCC4(C)C)cc1.
What is the InChIKey of methyl 4-(5,5-dimethyl-8-oxo-6,7-dihydroanthracen-2-yl)benzoate?
The InChIKey is KQPLBYZXWQXIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O3/c1-24(2)11-10-22(25)20-13-19-12-17(8-9-18(19)14-21(20)24)15-4-6-16(7-5-15)23(26)27-3/h4-9,12-14H,10-11H2,1-3H3.
What are the key properties of methyl 4-(5,5-dimethyl-8-oxo-6,7-dihydroanthracen-2-yl)benzoate?
methyl 4-(5,5-dimethyl-8-oxo-6,7-dihydroanthracen-2-yl)benzoate has a molecular weight of 358.44 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5,5-dimethyl-8-oxo-6,7-dihydroanthracen-2-yl)benzoate is sourced from PubChem (CID 21217157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).