9-(2-ethoxy-2-oxoethyl)anthracene-2-carboxylic acid

C19H16O4 — CID 174485595

IUPAC9-(2-ethoxy-2-oxoethyl)anthracene-2-carboxylic acid
SMILESCCOC(=O)Cc1c2ccccc2cc2ccc(C(=O)O)cc12
InChIInChI=1S/C19H16O4/c1-2-23-18(20)11-17-15-6-4-3-5-12(15)9-13-7-8-14(19(21)22)10-16(13)17/h3-10H,2,11H2,1H3,(H,21,22)
InChIKeyMCGYVXKIYWZOFX-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.80
Rot. Bonds4

About 9-(2-ethoxy-2-oxoethyl)anthracene-2-carboxylic acid

9-(2-ethoxy-2-oxoethyl)anthracene-2-carboxylic acid (PubChem CID 174485595) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is 9-(2-ethoxy-2-oxoethyl)anthracene-2-carboxylic acid.

Molecular Properties

Compound Name9-(2-ethoxy-2-oxoethyl)anthracene-2-carboxylic acid
PubChem CID174485595
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name9-(2-ethoxy-2-oxoethyl)anthracene-2-carboxylic acid
SMILESCCOC(=O)Cc1c2ccccc2cc2ccc(C(=O)O)cc12
InChIInChI=1S/C19H16O4/c1-2-23-18(20)11-17-15-6-4-3-5-12(15)9-13-7-8-14(19(21)22)10-16(13)17/h3-10H,2,11H2,1H3,(H,21,22)
InChIKeyMCGYVXKIYWZOFX-UHFFFAOYSA-N
XLogP3.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2,7-dimethoxyanthracen-9-yl)acetate
CID 132539637
8-ethylnaphthalene-2-carboxylic acid
CID 151555828
ethane;naphthalene-2-carboxylic acid;propane
CID 143443534
[1-(2-ethoxy-2-oxoethyl)naphthalen-2-yl] 4-butylbenzoate
CID 90015664
ethyl 2-amino-3-anthracen-9-ylpropanoate
CID 170884626
2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771
ethyl (3R)-3-amino-3-anthracen-9-ylpropanoate;hydrochloride
CID 171197606
ethyl 2-phenylacetate
CID 7590
ethyl 2-(2-benzothiophen-1-yl)acetate
CID 125467853
ethyl 2-(naphthalene-2-carbonylamino)acetate
CID 43007593
hexacene-2-carboxylic acid
CID 87430666
8-aminonaphthalene-2-carboxylic acid
CID 13440887

Frequently Asked Questions

What is the IUPAC name of 9-(2-ethoxy-2-oxoethyl)anthracene-2-carboxylic acid?
The IUPAC name of 9-(2-ethoxy-2-oxoethyl)anthracene-2-carboxylic acid (CID 174485595) is 9-(2-ethoxy-2-oxoethyl)anthracene-2-carboxylic acid.
What is the SMILES notation for 9-(2-ethoxy-2-oxoethyl)anthracene-2-carboxylic acid?
The canonical SMILES for 9-(2-ethoxy-2-oxoethyl)anthracene-2-carboxylic acid is CCOC(=O)Cc1c2ccccc2cc2ccc(C(=O)O)cc12.
What is the InChIKey of 9-(2-ethoxy-2-oxoethyl)anthracene-2-carboxylic acid?
The InChIKey is MCGYVXKIYWZOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4/c1-2-23-18(20)11-17-15-6-4-3-5-12(15)9-13-7-8-14(19(21)22)10-16(13)17/h3-10H,2,11H2,1H3,(H,21,22).
What are the key properties of 9-(2-ethoxy-2-oxoethyl)anthracene-2-carboxylic acid?
9-(2-ethoxy-2-oxoethyl)anthracene-2-carboxylic acid has a molecular weight of 308.33 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-ethoxy-2-oxoethyl)anthracene-2-carboxylic acid is sourced from PubChem (CID 174485595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).