2-(3-chlorophenoxy)ethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate

C23H14Cl2O5 — CID 16521494

IUPAC2-(3-chlorophenoxy)ethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESO=C(OCCOc1cccc(Cl)c1)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H14Cl2O5/c24-13-4-3-5-14(12-13)29-10-11-30-23(28)18-9-8-17-19(20(18)25)22(27)16-7-2-1-6-15(16)21(17)26/h1-9,12H,10-11H2
InChIKeyWEOTWORFWOVAFJ-UHFFFAOYSA-N
MW441.27 g/mol
LogP5.00
Rot. Bonds5

About 2-(3-chlorophenoxy)ethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate

2-(3-chlorophenoxy)ethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 16521494) has the molecular formula C23H14Cl2O5 and a molecular weight of 441.27 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)ethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name2-(3-chlorophenoxy)ethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
PubChem CID16521494
Molecular FormulaC23H14Cl2O5
Molecular Weight441.27 g/mol
Exact Mass440.02
IUPAC Name2-(3-chlorophenoxy)ethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESO=C(OCCOc1cccc(Cl)c1)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H14Cl2O5/c24-13-4-3-5-14(12-13)29-10-11-30-23(28)18-9-8-17-19(20(18)25)22(27)16-7-2-1-6-15(16)21(17)26/h1-9,12H,10-11H2
InChIKeyWEOTWORFWOVAFJ-UHFFFAOYSA-N
XLogP5.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.27
LogP ≤ 55.00
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-ethoxyethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55354845
(2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 3418613
2-(4-fluorophenoxy)ethyl 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 46544063
[2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16521496
(2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16556459
2-(3-chlorophenoxy)ethyl 2,3,4-trimethoxybenzoate
CID 16523899
2-(3,5-dimethylphenoxy)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 46805477
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 4181401
[2-(4-methylanilino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 42962816
[3-(dimethylsulfamoyl)phenyl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 4834337
(5-fluoro-2-methoxyphenyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55313632
2-amino-4-(3-chlorophenoxy)butanamide
CID 174561608

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)ethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of 2-(3-chlorophenoxy)ethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate (CID 16521494) is 2-(3-chlorophenoxy)ethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for 2-(3-chlorophenoxy)ethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for 2-(3-chlorophenoxy)ethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate is O=C(OCCOc1cccc(Cl)c1)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-(3-chlorophenoxy)ethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is WEOTWORFWOVAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2O5/c24-13-4-3-5-14(12-13)29-10-11-30-23(28)18-9-8-17-19(20(18)25)22(27)16-7-2-1-6-15(16)21(17)26/h1-9,12H,10-11H2.
What are the key properties of 2-(3-chlorophenoxy)ethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
2-(3-chlorophenoxy)ethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 441.27 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)ethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 16521494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).