10-benzyl-4,5-dichloro-10H-anthracen-9-one

C21H14Cl2O — CID 52944741

IUPAC10-benzyl-4,5-dichloro-10H-anthracen-9-one
SMILESO=C1c2cccc(Cl)c2C(Cc2ccccc2)c2c(Cl)cccc21
InChIInChI=1S/C21H14Cl2O/c22-17-10-4-8-14-19(17)16(12-13-6-2-1-3-7-13)20-15(21(14)24)9-5-11-18(20)23/h1-11,16H,12H2
InChIKeyUHINHHUYROYCFK-UHFFFAOYSA-N
MW353.25 g/mol
LogP5.91
Rot. Bonds2

About 10-benzyl-4,5-dichloro-10H-anthracen-9-one

10-benzyl-4,5-dichloro-10H-anthracen-9-one (PubChem CID 52944741) has the molecular formula C21H14Cl2O and a molecular weight of 353.25 g/mol. Its IUPAC name is 10-benzyl-4,5-dichloro-10H-anthracen-9-one.

Molecular Properties

Compound Name10-benzyl-4,5-dichloro-10H-anthracen-9-one
PubChem CID52944741
Molecular FormulaC21H14Cl2O
Molecular Weight353.25 g/mol
Exact Mass352.04
IUPAC Name10-benzyl-4,5-dichloro-10H-anthracen-9-one
SMILESO=C1c2cccc(Cl)c2C(Cc2ccccc2)c2c(Cl)cccc21
InChIInChI=1S/C21H14Cl2O/c22-17-10-4-8-14-19(17)16(12-13-6-2-1-3-7-13)20-15(21(14)24)9-5-11-18(20)23/h1-11,16H,12H2
InChIKeyUHINHHUYROYCFK-UHFFFAOYSA-N
XLogP5.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.25
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 10-benzyl-4,5-dichloro-10H-anthracen-9-one?
The IUPAC name of 10-benzyl-4,5-dichloro-10H-anthracen-9-one (CID 52944741) is 10-benzyl-4,5-dichloro-10H-anthracen-9-one.
What is the SMILES notation for 10-benzyl-4,5-dichloro-10H-anthracen-9-one?
The canonical SMILES for 10-benzyl-4,5-dichloro-10H-anthracen-9-one is O=C1c2cccc(Cl)c2C(Cc2ccccc2)c2c(Cl)cccc21.
What is the InChIKey of 10-benzyl-4,5-dichloro-10H-anthracen-9-one?
The InChIKey is UHINHHUYROYCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2O/c22-17-10-4-8-14-19(17)16(12-13-6-2-1-3-7-13)20-15(21(14)24)9-5-11-18(20)23/h1-11,16H,12H2.
What are the key properties of 10-benzyl-4,5-dichloro-10H-anthracen-9-one?
10-benzyl-4,5-dichloro-10H-anthracen-9-one has a molecular weight of 353.25 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-4,5-dichloro-10H-anthracen-9-one is sourced from PubChem (CID 52944741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).