2-ethoxyethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate

C19H15ClO5 — CID 55354845

IUPAC2-ethoxyethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESCCOCCOC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H15ClO5/c1-2-24-9-10-25-19(23)14-8-7-13-15(16(14)20)18(22)12-6-4-3-5-11(12)17(13)21/h3-8H,2,9-10H2,1H3
InChIKeyKPPGFVYJRKTMDF-UHFFFAOYSA-N
MW358.78 g/mol
LogP3.31
Rot. Bonds5

About 2-ethoxyethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate

2-ethoxyethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 55354845) has the molecular formula C19H15ClO5 and a molecular weight of 358.78 g/mol. Its IUPAC name is 2-ethoxyethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
PubChem CID55354845
Molecular FormulaC19H15ClO5
Molecular Weight358.78 g/mol
Exact Mass358.06
IUPAC Name2-ethoxyethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESCCOCCOC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H15ClO5/c1-2-24-9-10-25-19(23)14-8-7-13-15(16(14)20)18(22)12-6-4-3-5-11(12)17(13)21/h3-8H,2,9-10H2,1H3
InChIKeyKPPGFVYJRKTMDF-UHFFFAOYSA-N
XLogP3.31
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 3418613
2-(3-chlorophenoxy)ethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16521494
[2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16521496
[2-(4-methylanilino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 42962816
(2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16556459
ethyl 5-[2-(1-chloro-9,10-dioxoanthracene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5176360
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 4181401
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 9018368
(5-fluoro-2-methoxyphenyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55313632
butyl 9,10-dioxoanthracene-1-carboxylate
CID 18098381
ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 12756415
[3-(dimethylsulfamoyl)phenyl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 4834337

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of 2-ethoxyethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate (CID 55354845) is 2-ethoxyethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for 2-ethoxyethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate is CCOCCOC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-ethoxyethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is KPPGFVYJRKTMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO5/c1-2-24-9-10-25-19(23)14-8-7-13-15(16(14)20)18(22)12-6-4-3-5-11(12)17(13)21/h3-8H,2,9-10H2,1H3.
What are the key properties of 2-ethoxyethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
2-ethoxyethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 358.78 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 55354845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).