dimethyl 2-anthracen-9-ylpropanedioate

C19H16O4 — CID 102159611

IUPACdimethyl 2-anthracen-9-ylpropanedioate
SMILESCOC(=O)C(C(=O)OC)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C19H16O4/c1-22-18(20)17(19(21)23-2)16-14-9-5-3-7-12(14)11-13-8-4-6-10-15(13)16/h3-11,17H,1-2H3
InChIKeyVLZPQBRSGRPSIO-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.42
Rot. Bonds3

About dimethyl 2-anthracen-9-ylpropanedioate

dimethyl 2-anthracen-9-ylpropanedioate (PubChem CID 102159611) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is dimethyl 2-anthracen-9-ylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-anthracen-9-ylpropanedioate
PubChem CID102159611
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Namedimethyl 2-anthracen-9-ylpropanedioate
SMILESCOC(=O)C(C(=O)OC)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C19H16O4/c1-22-18(20)17(19(21)23-2)16-14-9-5-3-7-12(14)11-13-8-4-6-10-15(13)16/h3-11,17H,1-2H3
InChIKeyVLZPQBRSGRPSIO-UHFFFAOYSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-anthracen-9-yl-2-methoxyacetate
CID 10424514
methyl 2,3-dihydroxy-3-phenanthren-9-ylpropanoate
CID 171865077
ethyl (3S)-3-amino-3-anthracen-9-yl-2-fluoropropanoate
CID 171245373
methyl (2S,3S)-2,3-bis[[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxy]-3-phenylpropanoate
CID 11319978
diethyl (2S,3S)-2,3-bis[[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxy]butanedioate
CID 11274007
dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate
CID 10967266
methyl 2-chloro-2-(2-methoxynaphthalen-1-yl)acetate
CID 62224921
ethyl (3R)-3-amino-3-anthracen-9-ylpropanoate;hydrochloride
CID 171197606
[(2S)-2-[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxypropyl] (2S)-2-anthracen-9-yl-2-methoxyacetate
CID 102172592
ethyl (2S)-2-anthracen-9-yl-2-(phenylmethoxycarbonylamino)acetate
CID 102234773
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
2-O-[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] 1-O-methyl (1S,2R)-cyclohex-4-ene-1,2-dicarboxylate
CID 101061273

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-anthracen-9-ylpropanedioate?
The IUPAC name of dimethyl 2-anthracen-9-ylpropanedioate (CID 102159611) is dimethyl 2-anthracen-9-ylpropanedioate.
What is the SMILES notation for dimethyl 2-anthracen-9-ylpropanedioate?
The canonical SMILES for dimethyl 2-anthracen-9-ylpropanedioate is COC(=O)C(C(=O)OC)c1c2ccccc2cc2ccccc12.
What is the InChIKey of dimethyl 2-anthracen-9-ylpropanedioate?
The InChIKey is VLZPQBRSGRPSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4/c1-22-18(20)17(19(21)23-2)16-14-9-5-3-7-12(14)11-13-8-4-6-10-15(13)16/h3-11,17H,1-2H3.
What are the key properties of dimethyl 2-anthracen-9-ylpropanedioate?
dimethyl 2-anthracen-9-ylpropanedioate has a molecular weight of 308.33 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-anthracen-9-ylpropanedioate is sourced from PubChem (CID 102159611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).