2-[4-(carboxylatomethyl)-9,10-dioxoanthracen-2-yl]acetate

C18H10O6-2 — CID 153484774

IUPAC2-[4-(carboxylatomethyl)-9,10-dioxoanthracen-2-yl]acetate
SMILESO=C([O-])Cc1cc(CC(=O)[O-])c2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H12O6/c19-14(20)7-9-5-10(8-15(21)22)16-13(6-9)17(23)11-3-1-2-4-12(11)18(16)24/h1-6H,7-8H2,(H,19,20)(H,21,22)/p-2
InChIKeyVESQKANRUQUMTH-UHFFFAOYSA-L
MW322.27 g/mol
LogP-0.95
Rot. Bonds4

About 2-[4-(carboxylatomethyl)-9,10-dioxoanthracen-2-yl]acetate

2-[4-(carboxylatomethyl)-9,10-dioxoanthracen-2-yl]acetate (PubChem CID 153484774) has the molecular formula C18H10O6-2 and a molecular weight of 322.27 g/mol. Its IUPAC name is 2-[4-(carboxylatomethyl)-9,10-dioxoanthracen-2-yl]acetate.

Molecular Properties

Compound Name2-[4-(carboxylatomethyl)-9,10-dioxoanthracen-2-yl]acetate
PubChem CID153484774
Molecular FormulaC18H10O6-2
Molecular Weight322.27 g/mol
Exact Mass322.05
IUPAC Name2-[4-(carboxylatomethyl)-9,10-dioxoanthracen-2-yl]acetate
SMILESO=C([O-])Cc1cc(CC(=O)[O-])c2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H12O6/c19-14(20)7-9-5-10(8-15(21)22)16-13(6-9)17(23)11-3-1-2-4-12(11)18(16)24/h1-6H,7-8H2,(H,19,20)(H,21,22)/p-2
InChIKeyVESQKANRUQUMTH-UHFFFAOYSA-L
XLogP-0.95
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-(9-oxofluoren-3-yl)acetate
CID 156673919
1,3-diethylanthracene-9,10-dione
CID 22321054
1,2,3-trihydroxyanthracene-9,10-dione
CID 11768
potassium 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 23665785
1-(hydroxymethyl)-3-methylanthracene-9,10-dione
CID 44633964
lithium 2-phenylacetate
CID 19205773
anthracene-9,10-dione;carbonochloridic acid
CID 88712965
2-(9-oxofluoren-1-yl)acetic acid
CID 12692062
1-(3-methyl-2-oxobutyl)anthracene-9,10-dione
CID 143724181
2,3-dihydroxy-9,10-dioxoanthracene-1-carboxylic acid
CID 68853397
2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid;hydrate
CID 153440454
2-[3-(carboxylatomethyl)phenyl]acetate
CID 6931669

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxylatomethyl)-9,10-dioxoanthracen-2-yl]acetate?
The IUPAC name of 2-[4-(carboxylatomethyl)-9,10-dioxoanthracen-2-yl]acetate (CID 153484774) is 2-[4-(carboxylatomethyl)-9,10-dioxoanthracen-2-yl]acetate.
What is the SMILES notation for 2-[4-(carboxylatomethyl)-9,10-dioxoanthracen-2-yl]acetate?
The canonical SMILES for 2-[4-(carboxylatomethyl)-9,10-dioxoanthracen-2-yl]acetate is O=C([O-])Cc1cc(CC(=O)[O-])c2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-[4-(carboxylatomethyl)-9,10-dioxoanthracen-2-yl]acetate?
The InChIKey is VESQKANRUQUMTH-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H12O6/c19-14(20)7-9-5-10(8-15(21)22)16-13(6-9)17(23)11-3-1-2-4-12(11)18(16)24/h1-6H,7-8H2,(H,19,20)(H,21,22)/p-2.
What are the key properties of 2-[4-(carboxylatomethyl)-9,10-dioxoanthracen-2-yl]acetate?
2-[4-(carboxylatomethyl)-9,10-dioxoanthracen-2-yl]acetate has a molecular weight of 322.27 g/mol, XLogP of -0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxylatomethyl)-9,10-dioxoanthracen-2-yl]acetate is sourced from PubChem (CID 153484774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).