(1,8-dichloro-9,10-dihydroanthracen-9-yl) benzoate

C21H14Cl2O2 — CID 101140258

IUPAC(1,8-dichloro-9,10-dihydroanthracen-9-yl) benzoate
SMILESO=C(OC1c2c(Cl)cccc2Cc2cccc(Cl)c21)c1ccccc1
InChIInChI=1S/C21H14Cl2O2/c22-16-10-4-8-14-12-15-9-5-11-17(23)19(15)20(18(14)16)25-21(24)13-6-2-1-3-7-13/h1-11,20H,12H2
InChIKeyQDKGEAHDANZKKQ-UHFFFAOYSA-N
MW369.25 g/mol
LogP5.84
Rot. Bonds2

About (1,8-dichloro-9,10-dihydroanthracen-9-yl) benzoate

(1,8-dichloro-9,10-dihydroanthracen-9-yl) benzoate (PubChem CID 101140258) has the molecular formula C21H14Cl2O2 and a molecular weight of 369.25 g/mol. Its IUPAC name is (1,8-dichloro-9,10-dihydroanthracen-9-yl) benzoate.

Molecular Properties

Compound Name(1,8-dichloro-9,10-dihydroanthracen-9-yl) benzoate
PubChem CID101140258
Molecular FormulaC21H14Cl2O2
Molecular Weight369.25 g/mol
Exact Mass368.04
IUPAC Name(1,8-dichloro-9,10-dihydroanthracen-9-yl) benzoate
SMILESO=C(OC1c2c(Cl)cccc2Cc2cccc(Cl)c21)c1ccccc1
InChIInChI=1S/C21H14Cl2O2/c22-16-10-4-8-14-12-15-9-5-11-17(23)19(15)20(18(14)16)25-21(24)13-6-2-1-3-7-13/h1-11,20H,12H2
InChIKeyQDKGEAHDANZKKQ-UHFFFAOYSA-N
XLogP5.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.25
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1,8-dichloro-9,10-dihydroanthracen-9-yl) benzoate?
The IUPAC name of (1,8-dichloro-9,10-dihydroanthracen-9-yl) benzoate (CID 101140258) is (1,8-dichloro-9,10-dihydroanthracen-9-yl) benzoate.
What is the SMILES notation for (1,8-dichloro-9,10-dihydroanthracen-9-yl) benzoate?
The canonical SMILES for (1,8-dichloro-9,10-dihydroanthracen-9-yl) benzoate is O=C(OC1c2c(Cl)cccc2Cc2cccc(Cl)c21)c1ccccc1.
What is the InChIKey of (1,8-dichloro-9,10-dihydroanthracen-9-yl) benzoate?
The InChIKey is QDKGEAHDANZKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2O2/c22-16-10-4-8-14-12-15-9-5-11-17(23)19(15)20(18(14)16)25-21(24)13-6-2-1-3-7-13/h1-11,20H,12H2.
What are the key properties of (1,8-dichloro-9,10-dihydroanthracen-9-yl) benzoate?
(1,8-dichloro-9,10-dihydroanthracen-9-yl) benzoate has a molecular weight of 369.25 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,8-dichloro-9,10-dihydroanthracen-9-yl) benzoate is sourced from PubChem (CID 101140258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).