1-(2-chloro-4-methylphenoxy)anthracene-9,10-dione

C21H13ClO3 — CID 134117733

IUPAC1-(2-chloro-4-methylphenoxy)anthracene-9,10-dione
SMILESCc1ccc(Oc2cccc3c2C(=O)c2ccccc2C3=O)c(Cl)c1
InChIInChI=1S/C21H13ClO3/c1-12-9-10-17(16(22)11-12)25-18-8-4-7-15-19(18)21(24)14-6-3-2-5-13(14)20(15)23/h2-11H,1H3
InChIKeyCSRWVEABXQRUTP-UHFFFAOYSA-N
MW348.79 g/mol
LogP5.22
Rot. Bonds2

About 1-(2-chloro-4-methylphenoxy)anthracene-9,10-dione

1-(2-chloro-4-methylphenoxy)anthracene-9,10-dione (PubChem CID 134117733) has the molecular formula C21H13ClO3 and a molecular weight of 348.79 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenoxy)anthracene-9,10-dione.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenoxy)anthracene-9,10-dione
PubChem CID134117733
Molecular FormulaC21H13ClO3
Molecular Weight348.79 g/mol
Exact Mass348.06
IUPAC Name1-(2-chloro-4-methylphenoxy)anthracene-9,10-dione
SMILESCc1ccc(Oc2cccc3c2C(=O)c2ccccc2C3=O)c(Cl)c1
InChIInChI=1S/C21H13ClO3/c1-12-9-10-17(16(22)11-12)25-18-8-4-7-15-19(18)21(24)14-6-3-2-5-13(14)20(15)23/h2-11H,1H3
InChIKeyCSRWVEABXQRUTP-UHFFFAOYSA-N
XLogP5.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.79
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(8-chloronaphthalen-1-yl)oxyanthracene-9,10-dione
CID 22759192
CID 173426019
CID 173426019
2-chloro-6-(2-chloro-4-methylphenoxy)aniline
CID 113458741
anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-chloroanthracene-9,10-dione;ethane;2-methylanthracene-9,10-dione
CID 174912168
[8-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] bis(5-methyl-2-propan-2-ylphenyl) phosphite
CID 58931576
1-[2-(2-chloro-4-methylphenoxy)-6-fluorophenyl]ethanamine
CID 62671655
1-[2-(2-chloro-4-methylphenoxy)phenyl]propan-1-amine
CID 112678472
1-trimethylsilyloxyanthracene-9,10-dione
CID 14923189
N-[[2-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-2-amine
CID 63550934
(1S)-1-[2-(2-chloro-4-methylphenoxy)-5-fluorophenyl]ethanamine
CID 78938414
(1S)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine
CID 78938399
(1R)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanol
CID 63374748

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenoxy)anthracene-9,10-dione?
The IUPAC name of 1-(2-chloro-4-methylphenoxy)anthracene-9,10-dione (CID 134117733) is 1-(2-chloro-4-methylphenoxy)anthracene-9,10-dione.
What is the SMILES notation for 1-(2-chloro-4-methylphenoxy)anthracene-9,10-dione?
The canonical SMILES for 1-(2-chloro-4-methylphenoxy)anthracene-9,10-dione is Cc1ccc(Oc2cccc3c2C(=O)c2ccccc2C3=O)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenoxy)anthracene-9,10-dione?
The InChIKey is CSRWVEABXQRUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClO3/c1-12-9-10-17(16(22)11-12)25-18-8-4-7-15-19(18)21(24)14-6-3-2-5-13(14)20(15)23/h2-11H,1H3.
What are the key properties of 1-(2-chloro-4-methylphenoxy)anthracene-9,10-dione?
1-(2-chloro-4-methylphenoxy)anthracene-9,10-dione has a molecular weight of 348.79 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenoxy)anthracene-9,10-dione is sourced from PubChem (CID 134117733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).